Molecule

ID:130986

General Information
Structure
MolImage
Molecular Formula
C₁₅₀H₂₄₇N₄₅O₄₂S
Molecular Mass
3384.90748
Exact Mass
3382.82959817
Charge
0
InChI
InChI=1S/C150H247N45O42S/c1-20-77(13)117(193-123(213)81(17)170-133(223)105(67-114(206)207)180-122(212)79(15)169-124(214)88(153)62-84-39-43-86(199)44-40-84)146(236)188-102(63-83-32-23-22-24-33-83)140(230)195-119(82(18)198)147(237)189-104(66-112(157)204)139(229)191-108(71-197)143(233)184-101(64-85-41-45-87(200)46-42-85)137(227)177-93(38-31-56-167-150(163)164)127(217)176-91(35-26-28-53-152)132(222)192-116(76(11)12)144(234)187-97(58-72(3)4)125(215)168-69-113(205)172-94(47-49-109(154)201)129(219)182-100(61-75(9)10)136(226)190-107(70-196)142(232)171-80(16)121(211)174-92(37-30-55-166-149(161)162)126(216)175-90(34-25-27-52-151)128(218)181-99(60-74(7)8)135(225)183-98(59-73(5)6)134(224)178-95(48-50-110(155)202)130(220)186-106(68-115(208)209)141(231)194-118(78(14)21-2)145(235)179-96(51-57-238-19)131(221)185-103(65-111(156)203)138(228)173-89(120(158)210)36-29-54-165-148(159)160/h22-24,32-33,39-46,72-82,88-108,116-119,196-200H,20-21,25-31,34-38,47-71,151-153H2,1-19H3,(H2,154,201)(H2,155,202)(H2,156,203)(H2,157,204)(H2,158,210)(H,168,215)(H,169,214)(H,170,223)(H,171,232)(H,172,205)(H,173,228)(H,174,211)(H,175,216)(H,176,217)(H,177,227)(H,178,224)(H,179,235)(H,180,212)(H,181,218)(H,182,219)(H,183,225)(H,184,233)(H,185,221)(H,186,220)(H,187,234)(H,188,236)(H,189,237)(H,190,226)(H,191,229)(H,192,222)(H,193,213)(H,194,231)(H,195,230)(H,206,207)(H,208,209)(H4,159,160,165)(H4,161,162,166)(H4,163,164,167)/t77-,78-,79-,80-,81-,82+,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,116-,117-,118-,119-/m0/s1
InChIKey
HQLWNECAGKCSKM-MJHBGXHASA-N
Canonic Smiles
NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCCNC(=N)N)CC(=O)N)CCSC)[C@H](CC)C)CC(=O)O)CCC(=O)N)CC(C)C)CC(C)C)CCCCN)CCCNC(=N)N)C)CO)CC(C)C)CCC(=O)N)CC(C)C)C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)O)N)C)CC(=O)O)C)Cc1ccccc1)CC(=O)N)CO)Cc1ccc(cc1)O)CCCNC(=N)N
Isomeric Smiles
CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(cc1)O)N
Calculated Properties
JChem
Acid pKa
3.2817776
H Acceptors
54
H Donor
52
LogD (pH = 5.5)
-29.550417
LogD (pH = 7.4)
-27.018906
Log P
-19.354118
Molar Refractivity
884.9064
Polarizability
334.39755
Polar Surface Area
1469.76
Rotatable Bonds
116
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Synonyms
Growth Hormone Releasing Factor Bovine Fragment 1-29 amide
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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