CAS 94885-44-6|amidorphin|4-(2-{2-[6-amino-2-(6-amino-2-{2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-(methylsulfanyl)butanamido}hexanamido)hexanami...

General Information

Structure

Molecular Formula

C₁₃₁H₂₀₀N₃₀O₄₃S₂

Molecular Mass

2947.2949

Exact Mass

2945.38269721

Charge

InChI

InChI=1S/C131H200N30O43S2/c1-66(2)54-88(110(136)183)153-130(203)109(70(9)10)159-122(195)80(35-41-101(169)170)142-99(167)64-137-98(166)63-140-113(186)92(60-96(135)164)154-111(184)71(11)141-114(187)81(36-42-102(171)172)146-117(190)82(37-43-103(173)174)147-118(191)84(39-45-105(177)178)152-129(202)108(69(7)8)160-123(196)85(40-46-106(179)180)149-124(197)90(56-68(5)6)157-128(201)95-26-21-51-161(95)131(204)94(59-74-29-33-76(163)34-30-74)158-125(198)89(55-67(3)4)155-119(192)83(38-44-104(175)176)148-127(200)93(61-107(181)182)156-121(194)87(48-53-206-13)150-116(189)79(25-18-20-50-133)144-115(188)78(24-17-19-49-132)145-120(193)86(47-52-205-12)151-126(199)91(58-72-22-15-14-16-23-72)143-100(168)65-138-97(165)62-139-112(185)77(134)57-73-27-31-75(162)32-28-73/h14-16,22-23,27-34,66-71,77-95,108-109,162-163H,17-21,24-26,35-65,132-134H2,1-13H3,(H2,135,164)(H2,136,183)(H,137,166)(H,138,165)(H,139,185)(H,140,186)(H,141,187)(H,142,167)(H,143,168)(H,144,188)(H,145,193)(H,146,190)(H,147,191)(H,148,200)(H,149,197)(H,150,189)(H,151,199)(H,152,202)(H,153,203)(H,154,184)(H,155,192)(H,156,194)(H,157,201)(H,158,198)(H,159,195)(H,160,196)(H,169,170)(H,171,172)(H,173,174)(H,175,176)(H,177,178)(H,179,180)(H,181,182)

InChIKey

BRCPMMMERAGFCE-UHFFFAOYSA-N

Canonic Smiles

NCCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CC(C)C)C(C)C)CCC(=O)O)CC(=O)N)C)CCC(=O)O)CCC(=O)O)CCC(=O)O)C(C)C)CCC(=O)O)CC(C)C)Cc1ccc(cc1)O)CC(C)C)CCC(=O)O)CC(=O)O)CCSC)NC(=O)C(NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(Cc1ccc(cc1)O)N)CCSC)CCCCN

Isomeric Smiles

CC(C)CC(C(=O)N)NC(=O)C(C(C)C)NC(=O)C(CCC(=O)O)NC(=O)CNC(=O)CNC(=O)C(CC(=O)N)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(Cc1ccc(cc1)O)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CCSC)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCSC)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(Cc1ccc(cc1)O)N

Calculated Properties

JChem

Acid pKa

2.7314258

H Acceptors

H Donor

LogD (pH = 5.5)

-22.818872

LogD (pH = 7.4)

-32.14917

Log P

-12.730534

Molar Refractivity

728.736

Polarizability

286.24426

Polar Surface Area

1184.51

Rotatable Bonds

100

Lipinski's Rule of Five

false

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

amidorphin

IUPAC name

4-(2-{2-[6-amino-2-(6-amino-2-{2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-(methylsulfanyl)butanamido}hexanamido)hexanamido]-4-(methylsulfanyl)butanamido}-3-carboxypropanamido)-4-({1-[(1-{2-[(1-{[1-({1-[(1-{[1-({1-[(1-{[2-carbamoyl-1-({[({[1-({1-[(1-carbamoyl-3-methylbutyl)carbamoyl]-2-methylpropyl}carbamoyl)-3-carboxypropyl]carbamoyl}methyl)carbamoyl]methyl}carbamoyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-carboxypropyl}carbamoyl)-3-carboxypropyl]carbamoyl}-3-carboxypropyl)carbamoyl]-2-methylpropyl}carbamoyl)-3-carboxypropyl]carbamoyl}-3-methylbutyl)carbamoyl]pyrrolidin-1-yl}-3-(4-hydroxyphenyl)-1-oxopropan-2-yl)carbamoyl]-3-methylbutyl}carbamoyl)butanoic acid

Synonyms

Amidorphin

Names and Identifiers

Registration numbers

PubChem CID

Chemspider ID

CAS Number

Wikipedia Title