CAS 71952-90-4|Diacetyl-α-MSH|4-[2-(2-{2-[3-(acetyloxy)-2-acetamidopropanamido]-3-(4-hydroxyphenyl)propanamido}-3-hydroxypropanamido)-4-(methylsulfanyl)butanamido]-4-{[1-({1-[(1-{[1-({[(6-amin...

General Information

Structure

Molecular Formula

C₇₉H₁₁₁N₂₁O₂₀S

Molecular Mass

1706.92034

Exact Mass

1705.80349606

Charge

InChI

InChI=1S/C79H111N21O20S/c1-43(2)66(67(81)108)99-77(118)63-21-14-31-100(63)78(119)56(19-11-12-29-80)90-64(105)39-87-68(109)59(35-48-37-86-52-18-10-9-17-51(48)52)96-69(110)53(20-13-30-85-79(82)83)91-72(113)57(33-46-15-7-6-8-16-46)94-74(115)60(36-49-38-84-42-88-49)97-70(111)54(26-27-65(106)107)92-71(112)55(28-32-121-5)93-75(116)61(40-101)98-73(114)58(34-47-22-24-50(104)25-23-47)95-76(117)62(89-44(3)102)41-120-45(4)103/h6-10,15-18,22-25,37-38,42-43,53-63,66,86,101,104H,11-14,19-21,26-36,39-41,80H2,1-5H3,(H2,81,108)(H,84,88)(H,87,109)(H,89,102)(H,90,105)(H,91,113)(H,92,112)(H,93,116)(H,94,115)(H,95,117)(H,96,110)(H,97,111)(H,98,114)(H,99,118)(H,106,107)(H4,82,83,85)

InChIKey

HVKPKJWSDNREBR-UHFFFAOYSA-N

Canonic Smiles

NCCCCC(C(=O)N1CCCC1C(=O)NC(C(=O)N)C(C)C)NC(=O)CNC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)COC(=O)C)Cc1ccc(cc1)O)CO)CCSC)CCC(=O)O)Cc1[nH]cnc1)Cc1ccccc1)CCCNC(=N)N

Isomeric Smiles

CSCCC(NC(=O)C(CO)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(COC(=O)C)NC(=O)C)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)N

Calculated Properties

JChem

Acid pKa

3.4827406

H Acceptors

H Donor

LogD (pH = 5.5)

-11.016384

LogD (pH = 7.4)

-10.130666

Log P

-8.495859

Molar Refractivity

446.865

Polarizability

170.9288

Polar Surface Area

649.05

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

Diacetyl-α-MSH[Acetyl]2-Ser-Tyr-Ser-Met-Glu-His-Phe-Arg-Trp-Gly-Lys-Pro-Val-NH₂[Diacetyl]-α-MELANOCYTE STIMULATING HORMONEDiacetyl-α-Melanocyte Stimulating Hormone

IUPAC Traditional name

4-[2-(2-{2-[3-(acetyloxy)-2-acetamidopropanamido]-3-(4-hydroxyphenyl)propanamido}-3-hydroxypropanamido)-4-(methylsulfanyl)butanamido]-4-{[1-({1-[(1-{[1-({[(6-amino-1-{2-[(1-carbamoyl-2-methylpropyl)carbamoyl]pyrrolidin-1-yl}-1-oxohexan-2-yl)carbamoyl]methyl}carbamoyl)-2-(1H-indol-3-yl)ethyl]carbamoyl}-4-carbamimidamidobutyl)carbamoyl]-2-phenylethyl}carbamoyl)-2-(3H-imidazol-4-yl)ethyl]carbamoyl}butanoic acid

IUPAC name

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem SID

PubChem CID

Registration numbers