(3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-3-[3-[(6R,9S,12S,18S,21S,24S,27R)-27-[[(2S)-2-acetamidopropanoyl]amino]-12-(3-amino-3-oxopropyl)-24-[(2S)-butan-2-yl]-18,21-bis(2-carboxyethyl)-6-formyl-9-[(4-hydroxyphenyl)methyl]-2,8,11,14,17,20,23,26,32-nonaoxo-4,29-dithia-1,7,10,13,16,19,22,25,33,35-decazabicyclo[31.3.1]heptatriacontan-35-yl]-3-oxopropyl]sulfanyl-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxoheptan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-6-(pent-4-ynoylamino)hexan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-4-oxobutanoic acid

C103H147N23O30S3 — CID 139447113

About (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-3-[3-[(6R,9S,12S,18S,21S,24S,27R)-27-[[(2S)-2-acetamidopropanoyl]amino]-12-(3-amino-3-oxopropyl)-24-[(2S)-butan-2-yl]-18,21-bis(2-carboxyethyl)-6-formyl-9-[(4-hydroxyphenyl)methyl]-2,8,11,14,17,20,23,26,32-nonaoxo-4,29-dithia-1,7,10,13,16,19,22,25,33,35-decazabicyclo[31.3.1]heptatriacontan-35-yl]-3-oxopropyl]sulfanyl-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxoheptan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-6-(pent-4-ynoylamino)hexan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-4-oxobutanoic acid

(3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-3-[3-[(6R,9S,12S,18S,21S,24S,27R)-27-[[(2S)-2-acetamidopropanoyl]amino]-12-(3-amino-3-oxopropyl)-24-[(2S)-butan-2-yl]-18,21-bis(2-carboxyethyl)-6-formyl-9-[(4-hydroxyphenyl)methyl]-2,8,11,14,17,20,23,26,32-nonaoxo-4,29-dithia-1,7,10,13,16,19,22,25,33,35-decazabicyclo[31.3.1]heptatriacontan-35-yl]-3-oxopropyl]sulfanyl-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxoheptan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-6-(pent-4-ynoylamino)hexan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-4-oxobutanoic acid (PubChem CID 139447113) has the molecular formula C103H147N23O30S3 and a molecular weight of 2283.64 g/mol. Its IUPAC name is (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-3-[3-[(6R,9S,12S,18S,21S,24S,27R)-27-[[(2S)-2-acetamidopropanoyl]amino]-12-(3-amino-3-oxopropyl)-24-[(2S)-butan-2-yl]-18,21-bis(2-carboxyethyl)-6-formyl-9-[(4-hydroxyphenyl)methyl]-2,8,11,14,17,20,23,26,32-nonaoxo-4,29-dithia-1,7,10,13,16,19,22,25,33,35-decazabicyclo[31.3.1]heptatriacontan-35-yl]-3-oxopropyl]sulfanyl-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxoheptan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-6-(pent-4-ynoylamino)hexan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-3-[3-[(6R,9S,12S,18S,21S,24S,27R)-27-[[(2S)-2-acetamidopropanoyl]amino]-12-(3-amino-3-oxopropyl)-24-[(2S)-butan-2-yl]-18,21-bis(2-carboxyethyl)-6-formyl-9-[(4-hydroxyphenyl)methyl]-2,8,11,14,17,20,23,26,32-nonaoxo-4,29-dithia-1,7,10,13,16,19,22,25,33,35-decazabicyclo[31.3.1]heptatriacontan-35-yl]-3-oxopropyl]sulfanyl-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxoheptan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-6-(pent-4-ynoylamino)hexan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 139447113
• Molecular Formula: C103H147N23O30S3
• Molecular Weight: 2283.64 g/mol
• Exact Mass: 2281.98
• IUPAC Name: (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-3-[3-[(6R,9S,12S,18S,21S,24S,27R)-27-[[(2S)-2-acetamidopropanoyl]amino]-12-(3-amino-3-oxopropyl)-24-[(2S)-butan-2-yl]-18,21-bis(2-carboxyethyl)-6-formyl-9-[(4-hydroxyphenyl)methyl]-2,8,11,14,17,20,23,26,32-nonaoxo-4,29-dithia-1,7,10,13,16,19,22,25,33,35-decazabicyclo[31.3.1]heptatriacontan-35-yl]-3-oxopropyl]sulfanyl-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxoheptan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-6-(pent-4-ynoylamino)hexan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
• SMILES: C#CCCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCC)C(=O)N[C@@H](CSCCC(=O)N1CN2CN(C1)C(=O)CSC[C@@H](C=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](NC(=O)[C@H](C)NC(C)=O)CSCCC2=O)C(=O)N[C@@H](C)C(N)=O
• InChI: InChI=1S/C103H147N23O30S3/c1-9-12-16-27-69(114-99(152)75(46-64-25-19-15-20-26-64)120-94(147)70(28-21-22-42-107-80(131)29-13-10-2)115-100(153)76(48-87(140)141)118-91(144)61(7)111-92(145)68(104)45-63-23-17-14-18-24-63)95(148)122-77(101(154)110-59(5)89(106)142)52-157-43-40-82(133)124-55-125-57-126(56-124)84(135)54-159-51-66(50-127)112-98(151)74(47-65-30-32-67(129)33-31-65)119-96(149)72(34-37-79(105)130)113-81(132)49-108-93(146)71(35-38-85(136)137)116-97(150)73(36-39-86(138)139)117-103(156)88(58(4)11-3)123-102(155)78(53-158-44-41-83(125)134)121-90(143)60(6)109-62(8)128/h2,14-15,17-20,23-26,30-33,50,58-61,66,68-78,88,129H,9,11-13,16,21-22,27-29,34-49,51-57,104H2,1,3-8H3,(H2,105,130)(H2,106,142)(H,107,131)(H,108,146)(H,109,128)(H,110,154)(H,111,145)(H,112,151)(H,113,132)(H,114,152)(H,115,153)(H,116,150)(H,117,156)(H,118,144)(H,119,149)(H,120,147)(H,121,143)(H,122,148)(H,123,155)(H,136,137)(H,138,139)(H,140,141)/t58-,59-,60-,61-,66+,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,88-/m0/s1
• InChIKey: MBQCQCYUUAHQJN-LJFMOIIVSA-N
• XLogP: -4.94
• TPSA: 817.03 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 31
• Rotatable Bonds: 54
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2283.64
LogP ≤ 5	-4.94
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-3-[3-[(6R,9S,12S,18S,21S,24S,27R)-27-[[(2S)-2-acetamidopropanoyl]amino]-12-(3-amino-3-oxopropyl)-24-[(2S)-butan-2-yl]-18,21-bis(2-carboxyethyl)-6-formyl-9-[(4-hydroxyphenyl)methyl]-2,8,11,14,17,20,23,26,32-nonaoxo-4,29-dithia-1,7,10,13,16,19,22,25,33,35-decazabicyclo[31.3.1]heptatriacontan-35-yl]-3-oxopropyl]sulfanyl-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxoheptan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-6-(pent-4-ynoylamino)hexan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-3-[3-[(6R,9S,12S,18S,21S,24S,27R)-27-[[(2S)-2-acetamidopropanoyl]amino]-12-(3-amino-3-oxopropyl)-24-[(2S)-butan-2-yl]-18,21-bis(2-carboxyethyl)-6-formyl-9-[(4-hydroxyphenyl)methyl]-2,8,11,14,17,20,23,26,32-nonaoxo-4,29-dithia-1,7,10,13,16,19,22,25,33,35-decazabicyclo[31.3.1]heptatriacontan-35-yl]-3-oxopropyl]sulfanyl-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxoheptan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-6-(pent-4-ynoylamino)hexan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-4-oxobutanoic acid (CID 139447113) is (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-3-[3-[(6R,9S,12S,18S,21S,24S,27R)-27-[[(2S)-2-acetamidopropanoyl]amino]-12-(3-amino-3-oxopropyl)-24-[(2S)-butan-2-yl]-18,21-bis(2-carboxyethyl)-6-formyl-9-[(4-hydroxyphenyl)methyl]-2,8,11,14,17,20,23,26,32-nonaoxo-4,29-dithia-1,7,10,13,16,19,22,25,33,35-decazabicyclo[31.3.1]heptatriacontan-35-yl]-3-oxopropyl]sulfanyl-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxoheptan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-6-(pent-4-ynoylamino)hexan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-3-[3-[(6R,9S,12S,18S,21S,24S,27R)-27-[[(2S)-2-acetamidopropanoyl]amino]-12-(3-amino-3-oxopropyl)-24-[(2S)-butan-2-yl]-18,21-bis(2-carboxyethyl)-6-formyl-9-[(4-hydroxyphenyl)methyl]-2,8,11,14,17,20,23,26,32-nonaoxo-4,29-dithia-1,7,10,13,16,19,22,25,33,35-decazabicyclo[31.3.1]heptatriacontan-35-yl]-3-oxopropyl]sulfanyl-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxoheptan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-6-(pent-4-ynoylamino)hexan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-3-[3-[(6R,9S,12S,18S,21S,24S,27R)-27-[[(2S)-2-acetamidopropanoyl]amino]-12-(3-amino-3-oxopropyl)-24-[(2S)-butan-2-yl]-18,21-bis(2-carboxyethyl)-6-formyl-9-[(4-hydroxyphenyl)methyl]-2,8,11,14,17,20,23,26,32-nonaoxo-4,29-dithia-1,7,10,13,16,19,22,25,33,35-decazabicyclo[31.3.1]heptatriacontan-35-yl]-3-oxopropyl]sulfanyl-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxoheptan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-6-(pent-4-ynoylamino)hexan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-4-oxobutanoic acid is C#CCCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCC)C(=O)N[C@@H](CSCCC(=O)N1CN2CN(C1)C(=O)CSC[C@@H](C=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](NC(=O)[C@H](C)NC(C)=O)CSCCC2=O)C(=O)N[C@@H](C)C(N)=O.

What is the InChIKey of (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-3-[3-[(6R,9S,12S,18S,21S,24S,27R)-27-[[(2S)-2-acetamidopropanoyl]amino]-12-(3-amino-3-oxopropyl)-24-[(2S)-butan-2-yl]-18,21-bis(2-carboxyethyl)-6-formyl-9-[(4-hydroxyphenyl)methyl]-2,8,11,14,17,20,23,26,32-nonaoxo-4,29-dithia-1,7,10,13,16,19,22,25,33,35-decazabicyclo[31.3.1]heptatriacontan-35-yl]-3-oxopropyl]sulfanyl-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxoheptan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-6-(pent-4-ynoylamino)hexan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-4-oxobutanoic acid?

The InChIKey is MBQCQCYUUAHQJN-LJFMOIIVSA-N. The full InChI is InChI=1S/C103H147N23O30S3/c1-9-12-16-27-69(114-99(152)75(46-64-25-19-15-20-26-64)120-94(147)70(28-21-22-42-107-80(131)29-13-10-2)115-100(153)76(48-87(140)141)118-91(144)61(7)111-92(145)68(104)45-63-23-17-14-18-24-63)95(148)122-77(101(154)110-59(5)89(106)142)52-157-43-40-82(133)124-55-125-57-126(56-124)84(135)54-159-51-66(50-127)112-98(151)74(47-65-30-32-67(129)33-31-65)119-96(149)72(34-37-79(105)130)113-81(132)49-108-93(146)71(35-38-85(136)137)116-97(150)73(36-39-86(138)139)117-103(156)88(58(4)11-3)123-102(155)78(53-158-44-41-83(125)134)121-90(143)60(6)109-62(8)128/h2,14-15,17-20,23-26,30-33,50,58-61,66,68-78,88,129H,9,11-13,16,21-22,27-29,34-49,51-57,104H2,1,3-8H3,(H2,105,130)(H2,106,142)(H,107,131)(H,108,146)(H,109,128)(H,110,154)(H,111,145)(H,112,151)(H,113,132)(H,114,152)(H,115,153)(H,116,150)(H,117,156)(H,118,144)(H,119,149)(H,120,147)(H,121,143)(H,122,148)(H,123,155)(H,136,137)(H,138,139)(H,140,141)/t58-,59-,60-,61-,66+,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,88-/m0/s1.

What are the key properties of (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-3-[3-[(6R,9S,12S,18S,21S,24S,27R)-27-[[(2S)-2-acetamidopropanoyl]amino]-12-(3-amino-3-oxopropyl)-24-[(2S)-butan-2-yl]-18,21-bis(2-carboxyethyl)-6-formyl-9-[(4-hydroxyphenyl)methyl]-2,8,11,14,17,20,23,26,32-nonaoxo-4,29-dithia-1,7,10,13,16,19,22,25,33,35-decazabicyclo[31.3.1]heptatriacontan-35-yl]-3-oxopropyl]sulfanyl-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxoheptan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-6-(pent-4-ynoylamino)hexan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-4-oxobutanoic acid?

(3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-3-[3-[(6R,9S,12S,18S,21S,24S,27R)-27-[[(2S)-2-acetamidopropanoyl]amino]-12-(3-amino-3-oxopropyl)-24-[(2S)-butan-2-yl]-18,21-bis(2-carboxyethyl)-6-formyl-9-[(4-hydroxyphenyl)methyl]-2,8,11,14,17,20,23,26,32-nonaoxo-4,29-dithia-1,7,10,13,16,19,22,25,33,35-decazabicyclo[31.3.1]heptatriacontan-35-yl]-3-oxopropyl]sulfanyl-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxoheptan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-6-(pent-4-ynoylamino)hexan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 2283.64 g/mol, XLogP of -4.94, 54 rotatable bonds, 24 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-3-[3-[(6R,9S,12S,18S,21S,24S,27R)-27-[[(2S)-2-acetamidopropanoyl]amino]-12-(3-amino-3-oxopropyl)-24-[(2S)-butan-2-yl]-18,21-bis(2-carboxyethyl)-6-formyl-9-[(4-hydroxyphenyl)methyl]-2,8,11,14,17,20,23,26,32-nonaoxo-4,29-dithia-1,7,10,13,16,19,22,25,33,35-decazabicyclo[31.3.1]heptatriacontan-35-yl]-3-oxopropyl]sulfanyl-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxoheptan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-6-(pent-4-ynoylamino)hexan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 139447113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).