3-[(2S,5S,8S,11S,14S,17S,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(3,4-difluorophenyl)propanoyl]amino]-20-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-14-(3-amino-3-oxopropyl)-17-(cyclobutylmethyl)-8-heptyl-5-[(4-hydroxyphenyl)methyl]-11,20,32-trimethyl-3,6,9,12,15,18,33-heptaoxo-1,4,7,10,13,16,19-heptazacyclotritriacont-24-en-2-yl]propanoic acid

C104H163F2N19O27S — CID 137331422

About 3-[(2S,5S,8S,11S,14S,17S,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(3,4-difluorophenyl)propanoyl]amino]-20-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-14-(3-amino-3-oxopropyl)-17-(cyclobutylmethyl)-8-heptyl-5-[(4-hydroxyphenyl)methyl]-11,20,32-trimethyl-3,6,9,12,15,18,33-heptaoxo-1,4,7,10,13,16,19-heptazacyclotritriacont-24-en-2-yl]propanoic acid

3-[(2S,5S,8S,11S,14S,17S,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(3,4-difluorophenyl)propanoyl]amino]-20-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-14-(3-amino-3-oxopropyl)-17-(cyclobutylmethyl)-8-heptyl-5-[(4-hydroxyphenyl)methyl]-11,20,32-trimethyl-3,6,9,12,15,18,33-heptaoxo-1,4,7,10,13,16,19-heptazacyclotritriacont-24-en-2-yl]propanoic acid (PubChem CID 137331422) has the molecular formula C104H163F2N19O27S and a molecular weight of 2181.62 g/mol. Its IUPAC name is 3-[(2S,5S,8S,11S,14S,17S,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(3,4-difluorophenyl)propanoyl]amino]-20-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-14-(3-amino-3-oxopropyl)-17-(cyclobutylmethyl)-8-heptyl-5-[(4-hydroxyphenyl)methyl]-11,20,32-trimethyl-3,6,9,12,15,18,33-heptaoxo-1,4,7,10,13,16,19-heptazacyclotritriacont-24-en-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2S,5S,8S,11S,14S,17S,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(3,4-difluorophenyl)propanoyl]amino]-20-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-14-(3-amino-3-oxopropyl)-17-(cyclobutylmethyl)-8-heptyl-5-[(4-hydroxyphenyl)methyl]-11,20,32-trimethyl-3,6,9,12,15,18,33-heptaoxo-1,4,7,10,13,16,19-heptazacyclotritriacont-24-en-2-yl]propanoic acid
• PubChem CID: 137331422
• Molecular Formula: C104H163F2N19O27S
• Molecular Weight: 2181.62 g/mol
• Exact Mass: 2180.17
• IUPAC Name: 3-[(2S,5S,8S,11S,14S,17S,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(3,4-difluorophenyl)propanoyl]amino]-20-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-14-(3-amino-3-oxopropyl)-17-(cyclobutylmethyl)-8-heptyl-5-[(4-hydroxyphenyl)methyl]-11,20,32-trimethyl-3,6,9,12,15,18,33-heptaoxo-1,4,7,10,13,16,19-heptazacyclotritriacont-24-en-2-yl]propanoic acid
• SMILES: CCCCCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@](C)(NC(=O)[C@H](Cc2ccc(F)c(F)c2)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)[C@@H](C)O)CCCCCCC=CCCCC(C)(C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](CC2CCC2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC1=O
• InChI: InChI=1S/C104H163F2N19O27S/c1-10-11-12-18-21-29-72-91(137)111-64(6)90(136)114-73(38-40-82(107)129)92(138)117-77(56-66-27-26-28-66)97(143)124-104(9,101(147)120-79(59-126)96(142)112-63(5)89(135)110-62(4)88(108)134)44-25-20-17-15-13-14-16-19-24-43-103(8,100(146)119-74(39-41-85(132)133)93(139)116-76(94(140)115-72)57-67-32-35-69(128)36-33-67)125-98(144)78(58-68-34-37-70(105)71(106)55-68)118-99(145)86(65(7)127)122-95(141)75(54-61(2)3)113-84(131)42-46-149-48-50-151-52-53-152-51-49-150-47-45-109-83(130)31-23-22-30-81-87-80(60-153-81)121-102(148)123-87/h15,17,32-37,55,61-66,72-81,86-87,126-128H,10-14,16,18-31,38-54,56-60H2,1-9H3,(H2,107,129)(H2,108,134)(H,109,130)(H,110,135)(H,111,137)(H,112,142)(H,113,131)(H,114,136)(H,115,140)(H,116,139)(H,117,138)(H,118,145)(H,119,146)(H,120,147)(H,122,141)(H,124,143)(H,125,144)(H,132,133)(H2,121,123,148)/t62-,63-,64-,65+,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,86-,87-,103+,104?/m0/s1
• InChIKey: UDZRYGNUBLZCIJ-ADHDQRQTSA-N
• XLogP: 1.05
• TPSA: 698.72 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 27
• Rotatable Bonds: 56
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2181.62
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5S,8S,11S,14S,17S,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(3,4-difluorophenyl)propanoyl]amino]-20-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-14-(3-amino-3-oxopropyl)-17-(cyclobutylmethyl)-8-heptyl-5-[(4-hydroxyphenyl)methyl]-11,20,32-trimethyl-3,6,9,12,15,18,33-heptaoxo-1,4,7,10,13,16,19-heptazacyclotritriacont-24-en-2-yl]propanoic acid?

The IUPAC name of 3-[(2S,5S,8S,11S,14S,17S,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(3,4-difluorophenyl)propanoyl]amino]-20-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-14-(3-amino-3-oxopropyl)-17-(cyclobutylmethyl)-8-heptyl-5-[(4-hydroxyphenyl)methyl]-11,20,32-trimethyl-3,6,9,12,15,18,33-heptaoxo-1,4,7,10,13,16,19-heptazacyclotritriacont-24-en-2-yl]propanoic acid (CID 137331422) is 3-[(2S,5S,8S,11S,14S,17S,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(3,4-difluorophenyl)propanoyl]amino]-20-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-14-(3-amino-3-oxopropyl)-17-(cyclobutylmethyl)-8-heptyl-5-[(4-hydroxyphenyl)methyl]-11,20,32-trimethyl-3,6,9,12,15,18,33-heptaoxo-1,4,7,10,13,16,19-heptazacyclotritriacont-24-en-2-yl]propanoic acid.

What is the SMILES notation for 3-[(2S,5S,8S,11S,14S,17S,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(3,4-difluorophenyl)propanoyl]amino]-20-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-14-(3-amino-3-oxopropyl)-17-(cyclobutylmethyl)-8-heptyl-5-[(4-hydroxyphenyl)methyl]-11,20,32-trimethyl-3,6,9,12,15,18,33-heptaoxo-1,4,7,10,13,16,19-heptazacyclotritriacont-24-en-2-yl]propanoic acid?

The canonical SMILES for 3-[(2S,5S,8S,11S,14S,17S,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(3,4-difluorophenyl)propanoyl]amino]-20-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-14-(3-amino-3-oxopropyl)-17-(cyclobutylmethyl)-8-heptyl-5-[(4-hydroxyphenyl)methyl]-11,20,32-trimethyl-3,6,9,12,15,18,33-heptaoxo-1,4,7,10,13,16,19-heptazacyclotritriacont-24-en-2-yl]propanoic acid is CCCCCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@](C)(NC(=O)[C@H](Cc2ccc(F)c(F)c2)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)[C@@H](C)O)CCCCCCC=CCCCC(C)(C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](CC2CCC2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC1=O.

What is the InChIKey of 3-[(2S,5S,8S,11S,14S,17S,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(3,4-difluorophenyl)propanoyl]amino]-20-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-14-(3-amino-3-oxopropyl)-17-(cyclobutylmethyl)-8-heptyl-5-[(4-hydroxyphenyl)methyl]-11,20,32-trimethyl-3,6,9,12,15,18,33-heptaoxo-1,4,7,10,13,16,19-heptazacyclotritriacont-24-en-2-yl]propanoic acid?

The InChIKey is UDZRYGNUBLZCIJ-ADHDQRQTSA-N. The full InChI is InChI=1S/C104H163F2N19O27S/c1-10-11-12-18-21-29-72-91(137)111-64(6)90(136)114-73(38-40-82(107)129)92(138)117-77(56-66-27-26-28-66)97(143)124-104(9,101(147)120-79(59-126)96(142)112-63(5)89(135)110-62(4)88(108)134)44-25-20-17-15-13-14-16-19-24-43-103(8,100(146)119-74(39-41-85(132)133)93(139)116-76(94(140)115-72)57-67-32-35-69(128)36-33-67)125-98(144)78(58-68-34-37-70(105)71(106)55-68)118-99(145)86(65(7)127)122-95(141)75(54-61(2)3)113-84(131)42-46-149-48-50-151-52-53-152-51-49-150-47-45-109-83(130)31-23-22-30-81-87-80(60-153-81)121-102(148)123-87/h15,17,32-37,55,61-66,72-81,86-87,126-128H,10-14,16,18-31,38-54,56-60H2,1-9H3,(H2,107,129)(H2,108,134)(H,109,130)(H,110,135)(H,111,137)(H,112,142)(H,113,131)(H,114,136)(H,115,140)(H,116,139)(H,117,138)(H,118,145)(H,119,146)(H,120,147)(H,122,141)(H,124,143)(H,125,144)(H,132,133)(H2,121,123,148)/t62-,63-,64-,65+,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,86-,87-,103+,104?/m0/s1.

What are the key properties of 3-[(2S,5S,8S,11S,14S,17S,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(3,4-difluorophenyl)propanoyl]amino]-20-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-14-(3-amino-3-oxopropyl)-17-(cyclobutylmethyl)-8-heptyl-5-[(4-hydroxyphenyl)methyl]-11,20,32-trimethyl-3,6,9,12,15,18,33-heptaoxo-1,4,7,10,13,16,19-heptazacyclotritriacont-24-en-2-yl]propanoic acid?

3-[(2S,5S,8S,11S,14S,17S,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(3,4-difluorophenyl)propanoyl]amino]-20-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-14-(3-amino-3-oxopropyl)-17-(cyclobutylmethyl)-8-heptyl-5-[(4-hydroxyphenyl)methyl]-11,20,32-trimethyl-3,6,9,12,15,18,33-heptaoxo-1,4,7,10,13,16,19-heptazacyclotritriacont-24-en-2-yl]propanoic acid has a molecular weight of 2181.62 g/mol, XLogP of 1.05, 56 rotatable bonds, 23 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,5S,8S,11S,14S,17S,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(3,4-difluorophenyl)propanoyl]amino]-20-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-14-(3-amino-3-oxopropyl)-17-(cyclobutylmethyl)-8-heptyl-5-[(4-hydroxyphenyl)methyl]-11,20,32-trimethyl-3,6,9,12,15,18,33-heptaoxo-1,4,7,10,13,16,19-heptazacyclotritriacont-24-en-2-yl]propanoic acid is sourced from PubChem (CID 137331422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).