3-[(9R,12S,15R,18S,24S,27R,30R,33R,36R,39S,45R,48R,51S,54R)-54-[(3S)-3-acetamido-2-oxobutyl]-45-(4-aminobutyl)-9-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-39-(3-amino-3-oxopropyl)-30-benzyl-51-[(2S)-butan-2-yl]-12-butyl-24-(carboxymethyl)-15,36-bis[(4-hydroxyphenyl)methyl]-27-methyl-4,11,14,17,23,26,29,32,35,38,41,44,47,50,53,59,62-heptadecaoxo-7,56,64-trithia-1,3,13,22,28,34,40,46,52,60-decazatetracyclo[31.28.4.13,60.018,22]hexahexacontan-48-yl]propanoic acid

C105H147N15O28S3 — CID 161291041

About 3-[(9R,12S,15R,18S,24S,27R,30R,33R,36R,39S,45R,48R,51S,54R)-54-[(3S)-3-acetamido-2-oxobutyl]-45-(4-aminobutyl)-9-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-39-(3-amino-3-oxopropyl)-30-benzyl-51-[(2S)-butan-2-yl]-12-butyl-24-(carboxymethyl)-15,36-bis[(4-hydroxyphenyl)methyl]-27-methyl-4,11,14,17,23,26,29,32,35,38,41,44,47,50,53,59,62-heptadecaoxo-7,56,64-trithia-1,3,13,22,28,34,40,46,52,60-decazatetracyclo[31.28.4.13,60.018,22]hexahexacontan-48-yl]propanoic acid

3-[(9R,12S,15R,18S,24S,27R,30R,33R,36R,39S,45R,48R,51S,54R)-54-[(3S)-3-acetamido-2-oxobutyl]-45-(4-aminobutyl)-9-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-39-(3-amino-3-oxopropyl)-30-benzyl-51-[(2S)-butan-2-yl]-12-butyl-24-(carboxymethyl)-15,36-bis[(4-hydroxyphenyl)methyl]-27-methyl-4,11,14,17,23,26,29,32,35,38,41,44,47,50,53,59,62-heptadecaoxo-7,56,64-trithia-1,3,13,22,28,34,40,46,52,60-decazatetracyclo[31.28.4.13,60.018,22]hexahexacontan-48-yl]propanoic acid (PubChem CID 161291041) has the molecular formula C105H147N15O28S3 and a molecular weight of 2163.61 g/mol. Its IUPAC name is 3-[(9R,12S,15R,18S,24S,27R,30R,33R,36R,39S,45R,48R,51S,54R)-54-[(3S)-3-acetamido-2-oxobutyl]-45-(4-aminobutyl)-9-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-39-(3-amino-3-oxopropyl)-30-benzyl-51-[(2S)-butan-2-yl]-12-butyl-24-(carboxymethyl)-15,36-bis[(4-hydroxyphenyl)methyl]-27-methyl-4,11,14,17,23,26,29,32,35,38,41,44,47,50,53,59,62-heptadecaoxo-7,56,64-trithia-1,3,13,22,28,34,40,46,52,60-decazatetracyclo[31.28.4.13,60.018,22]hexahexacontan-48-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(9R,12S,15R,18S,24S,27R,30R,33R,36R,39S,45R,48R,51S,54R)-54-[(3S)-3-acetamido-2-oxobutyl]-45-(4-aminobutyl)-9-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-39-(3-amino-3-oxopropyl)-30-benzyl-51-[(2S)-butan-2-yl]-12-butyl-24-(carboxymethyl)-15,36-bis[(4-hydroxyphenyl)methyl]-27-methyl-4,11,14,17,23,26,29,32,35,38,41,44,47,50,53,59,62-heptadecaoxo-7,56,64-trithia-1,3,13,22,28,34,40,46,52,60-decazatetracyclo[31.28.4.13,60.018,22]hexahexacontan-48-yl]propanoic acid
• PubChem CID: 161291041
• Molecular Formula: C105H147N15O28S3
• Molecular Weight: 2163.61 g/mol
• Exact Mass: 2161.97
• IUPAC Name: 3-[(9R,12S,15R,18S,24S,27R,30R,33R,36R,39S,45R,48R,51S,54R)-54-[(3S)-3-acetamido-2-oxobutyl]-45-(4-aminobutyl)-9-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-39-(3-amino-3-oxopropyl)-30-benzyl-51-[(2S)-butan-2-yl]-12-butyl-24-(carboxymethyl)-15,36-bis[(4-hydroxyphenyl)methyl]-27-methyl-4,11,14,17,23,26,29,32,35,38,41,44,47,50,53,59,62-heptadecaoxo-7,56,64-trithia-1,3,13,22,28,34,40,46,52,60-decazatetracyclo[31.28.4.13,60.018,22]hexahexacontan-48-yl]propanoic acid
• SMILES: CCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)CC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)CC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccccc2)CC(=O)[C@@H]2CSCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](CC(=O)[C@H](C)NC(C)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)C[C@@H](CCC(=O)O)C(=O)N[C@H](CCCCN)C(=O)CCC(=O)N[C@@H](CCC(N)=O)C(=O)C[C@@H](Cc3ccc(O)cc3)C(=O)N2)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)CC1=O
• InChI: InChI=1S/C105H147N15O28S3/c1-8-10-19-78-86(128)51-74(103(146)111-63(6)98(108)141)54-150-41-37-93(135)118-57-117-58-119(59-118)94(136)56-151-55-80(87(129)47-69(42-65-17-12-11-13-18-65)100(143)110-62(5)83(125)49-72(52-96(139)140)105(148)120-39-16-21-81(120)88(130)48-71(101(144)114-78)44-67-24-29-76(123)30-25-67)115-102(145)70(43-66-22-27-75(122)28-23-66)46-85(127)79(31-33-90(107)132)112-91(133)34-32-82(124)77(20-14-15-38-106)113-99(142)68(26-35-95(137)138)45-89(131)97(60(3)9-2)116-104(147)73(53-149-40-36-92(117)134)50-84(126)61(4)109-64(7)121/h11-13,17-18,22-25,27-30,60-63,68-74,77-81,97,122-123H,8-10,14-16,19-21,26,31-59,106H2,1-7H3,(H2,107,132)(H2,108,141)(H,109,121)(H,110,143)(H,111,146)(H,112,133)(H,113,142)(H,114,144)(H,115,145)(H,116,147)(H,137,138)(H,139,140)/t60-,61-,62+,63-,68+,69+,70+,71+,72-,73-,74-,77+,78-,79-,80-,81-,97-/m0/s1
• InChIKey: CAPVZFOLIOAKLU-RIVXGKQSSA-N
• XLogP: 3.29
• TPSA: 677.86 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 30
• Rotatable Bonds: 30
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2163.61
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(9R,12S,15R,18S,24S,27R,30R,33R,36R,39S,45R,48R,51S,54R)-54-[(3S)-3-acetamido-2-oxobutyl]-45-(4-aminobutyl)-9-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-39-(3-amino-3-oxopropyl)-30-benzyl-51-[(2S)-butan-2-yl]-12-butyl-24-(carboxymethyl)-15,36-bis[(4-hydroxyphenyl)methyl]-27-methyl-4,11,14,17,23,26,29,32,35,38,41,44,47,50,53,59,62-heptadecaoxo-7,56,64-trithia-1,3,13,22,28,34,40,46,52,60-decazatetracyclo[31.28.4.13,60.018,22]hexahexacontan-48-yl]propanoic acid?

The IUPAC name of 3-[(9R,12S,15R,18S,24S,27R,30R,33R,36R,39S,45R,48R,51S,54R)-54-[(3S)-3-acetamido-2-oxobutyl]-45-(4-aminobutyl)-9-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-39-(3-amino-3-oxopropyl)-30-benzyl-51-[(2S)-butan-2-yl]-12-butyl-24-(carboxymethyl)-15,36-bis[(4-hydroxyphenyl)methyl]-27-methyl-4,11,14,17,23,26,29,32,35,38,41,44,47,50,53,59,62-heptadecaoxo-7,56,64-trithia-1,3,13,22,28,34,40,46,52,60-decazatetracyclo[31.28.4.13,60.018,22]hexahexacontan-48-yl]propanoic acid (CID 161291041) is 3-[(9R,12S,15R,18S,24S,27R,30R,33R,36R,39S,45R,48R,51S,54R)-54-[(3S)-3-acetamido-2-oxobutyl]-45-(4-aminobutyl)-9-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-39-(3-amino-3-oxopropyl)-30-benzyl-51-[(2S)-butan-2-yl]-12-butyl-24-(carboxymethyl)-15,36-bis[(4-hydroxyphenyl)methyl]-27-methyl-4,11,14,17,23,26,29,32,35,38,41,44,47,50,53,59,62-heptadecaoxo-7,56,64-trithia-1,3,13,22,28,34,40,46,52,60-decazatetracyclo[31.28.4.13,60.018,22]hexahexacontan-48-yl]propanoic acid.

What is the SMILES notation for 3-[(9R,12S,15R,18S,24S,27R,30R,33R,36R,39S,45R,48R,51S,54R)-54-[(3S)-3-acetamido-2-oxobutyl]-45-(4-aminobutyl)-9-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-39-(3-amino-3-oxopropyl)-30-benzyl-51-[(2S)-butan-2-yl]-12-butyl-24-(carboxymethyl)-15,36-bis[(4-hydroxyphenyl)methyl]-27-methyl-4,11,14,17,23,26,29,32,35,38,41,44,47,50,53,59,62-heptadecaoxo-7,56,64-trithia-1,3,13,22,28,34,40,46,52,60-decazatetracyclo[31.28.4.13,60.018,22]hexahexacontan-48-yl]propanoic acid?

The canonical SMILES for 3-[(9R,12S,15R,18S,24S,27R,30R,33R,36R,39S,45R,48R,51S,54R)-54-[(3S)-3-acetamido-2-oxobutyl]-45-(4-aminobutyl)-9-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-39-(3-amino-3-oxopropyl)-30-benzyl-51-[(2S)-butan-2-yl]-12-butyl-24-(carboxymethyl)-15,36-bis[(4-hydroxyphenyl)methyl]-27-methyl-4,11,14,17,23,26,29,32,35,38,41,44,47,50,53,59,62-heptadecaoxo-7,56,64-trithia-1,3,13,22,28,34,40,46,52,60-decazatetracyclo[31.28.4.13,60.018,22]hexahexacontan-48-yl]propanoic acid is CCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)CC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)CC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccccc2)CC(=O)[C@@H]2CSCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](CC(=O)[C@H](C)NC(C)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)C[C@@H](CCC(=O)O)C(=O)N[C@H](CCCCN)C(=O)CCC(=O)N[C@@H](CCC(N)=O)C(=O)C[C@@H](Cc3ccc(O)cc3)C(=O)N2)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)CC1=O.

What is the InChIKey of 3-[(9R,12S,15R,18S,24S,27R,30R,33R,36R,39S,45R,48R,51S,54R)-54-[(3S)-3-acetamido-2-oxobutyl]-45-(4-aminobutyl)-9-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-39-(3-amino-3-oxopropyl)-30-benzyl-51-[(2S)-butan-2-yl]-12-butyl-24-(carboxymethyl)-15,36-bis[(4-hydroxyphenyl)methyl]-27-methyl-4,11,14,17,23,26,29,32,35,38,41,44,47,50,53,59,62-heptadecaoxo-7,56,64-trithia-1,3,13,22,28,34,40,46,52,60-decazatetracyclo[31.28.4.13,60.018,22]hexahexacontan-48-yl]propanoic acid?

The InChIKey is CAPVZFOLIOAKLU-RIVXGKQSSA-N. The full InChI is InChI=1S/C105H147N15O28S3/c1-8-10-19-78-86(128)51-74(103(146)111-63(6)98(108)141)54-150-41-37-93(135)118-57-117-58-119(59-118)94(136)56-151-55-80(87(129)47-69(42-65-17-12-11-13-18-65)100(143)110-62(5)83(125)49-72(52-96(139)140)105(148)120-39-16-21-81(120)88(130)48-71(101(144)114-78)44-67-24-29-76(123)30-25-67)115-102(145)70(43-66-22-27-75(122)28-23-66)46-85(127)79(31-33-90(107)132)112-91(133)34-32-82(124)77(20-14-15-38-106)113-99(142)68(26-35-95(137)138)45-89(131)97(60(3)9-2)116-104(147)73(53-149-40-36-92(117)134)50-84(126)61(4)109-64(7)121/h11-13,17-18,22-25,27-30,60-63,68-74,77-81,97,122-123H,8-10,14-16,19-21,26,31-59,106H2,1-7H3,(H2,107,132)(H2,108,141)(H,109,121)(H,110,143)(H,111,146)(H,112,133)(H,113,142)(H,114,144)(H,115,145)(H,116,147)(H,137,138)(H,139,140)/t60-,61-,62+,63-,68+,69+,70+,71+,72-,73-,74-,77+,78-,79-,80-,81-,97-/m0/s1.

What are the key properties of 3-[(9R,12S,15R,18S,24S,27R,30R,33R,36R,39S,45R,48R,51S,54R)-54-[(3S)-3-acetamido-2-oxobutyl]-45-(4-aminobutyl)-9-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-39-(3-amino-3-oxopropyl)-30-benzyl-51-[(2S)-butan-2-yl]-12-butyl-24-(carboxymethyl)-15,36-bis[(4-hydroxyphenyl)methyl]-27-methyl-4,11,14,17,23,26,29,32,35,38,41,44,47,50,53,59,62-heptadecaoxo-7,56,64-trithia-1,3,13,22,28,34,40,46,52,60-decazatetracyclo[31.28.4.13,60.018,22]hexahexacontan-48-yl]propanoic acid?

3-[(9R,12S,15R,18S,24S,27R,30R,33R,36R,39S,45R,48R,51S,54R)-54-[(3S)-3-acetamido-2-oxobutyl]-45-(4-aminobutyl)-9-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-39-(3-amino-3-oxopropyl)-30-benzyl-51-[(2S)-butan-2-yl]-12-butyl-24-(carboxymethyl)-15,36-bis[(4-hydroxyphenyl)methyl]-27-methyl-4,11,14,17,23,26,29,32,35,38,41,44,47,50,53,59,62-heptadecaoxo-7,56,64-trithia-1,3,13,22,28,34,40,46,52,60-decazatetracyclo[31.28.4.13,60.018,22]hexahexacontan-48-yl]propanoic acid has a molecular weight of 2163.61 g/mol, XLogP of 3.29, 30 rotatable bonds, 15 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(9R,12S,15R,18S,24S,27R,30R,33R,36R,39S,45R,48R,51S,54R)-54-[(3S)-3-acetamido-2-oxobutyl]-45-(4-aminobutyl)-9-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-39-(3-amino-3-oxopropyl)-30-benzyl-51-[(2S)-butan-2-yl]-12-butyl-24-(carboxymethyl)-15,36-bis[(4-hydroxyphenyl)methyl]-27-methyl-4,11,14,17,23,26,29,32,35,38,41,44,47,50,53,59,62-heptadecaoxo-7,56,64-trithia-1,3,13,22,28,34,40,46,52,60-decazatetracyclo[31.28.4.13,60.018,22]hexahexacontan-48-yl]propanoic acid is sourced from PubChem (CID 161291041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).