(3S)-4-[[(2S)-1-[[(3S,6S,9S,12S,15S,18R,23R,26S,29S)-23-[[(2S)-6-acetamido-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-6-[(1R)-1-hydroxyethyl]-26-(1H-imidazol-4-ylmethyl)-12-(1H-indol-3-ylmethyl)-3-(2-methylpropyl)-2,5,8,11,14,17,25,28-octaoxo-15-[4-[[2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetyl]amino]butyl]-9-propan-2-yl-20,21-dithia-1,4,7,10,13,16,24,27-octazabicyclo[27.3.0]dotriacontan-18-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-oxobutanoic acid

C103H147N23O25S3 — CID 51350528

About (3S)-4-[[(2S)-1-[[(3S,6S,9S,12S,15S,18R,23R,26S,29S)-23-[[(2S)-6-acetamido-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-6-[(1R)-1-hydroxyethyl]-26-(1H-imidazol-4-ylmethyl)-12-(1H-indol-3-ylmethyl)-3-(2-methylpropyl)-2,5,8,11,14,17,25,28-octaoxo-15-[4-[[2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetyl]amino]butyl]-9-propan-2-yl-20,21-dithia-1,4,7,10,13,16,24,27-octazabicyclo[27.3.0]dotriacontan-18-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-oxobutanoic acid

(3S)-4-[[(2S)-1-[[(3S,6S,9S,12S,15S,18R,23R,26S,29S)-23-[[(2S)-6-acetamido-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-6-[(1R)-1-hydroxyethyl]-26-(1H-imidazol-4-ylmethyl)-12-(1H-indol-3-ylmethyl)-3-(2-methylpropyl)-2,5,8,11,14,17,25,28-octaoxo-15-[4-[[2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetyl]amino]butyl]-9-propan-2-yl-20,21-dithia-1,4,7,10,13,16,24,27-octazabicyclo[27.3.0]dotriacontan-18-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-oxobutanoic acid (PubChem CID 51350528) has the molecular formula C103H147N23O25S3 and a molecular weight of 2203.65 g/mol. Its IUPAC name is (3S)-4-[[(2S)-1-[[(3S,6S,9S,12S,15S,18R,23R,26S,29S)-23-[[(2S)-6-acetamido-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-6-[(1R)-1-hydroxyethyl]-26-(1H-imidazol-4-ylmethyl)-12-(1H-indol-3-ylmethyl)-3-(2-methylpropyl)-2,5,8,11,14,17,25,28-octaoxo-15-[4-[[2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetyl]amino]butyl]-9-propan-2-yl-20,21-dithia-1,4,7,10,13,16,24,27-octazabicyclo[27.3.0]dotriacontan-18-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(2S)-1-[[(3S,6S,9S,12S,15S,18R,23R,26S,29S)-23-[[(2S)-6-acetamido-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-6-[(1R)-1-hydroxyethyl]-26-(1H-imidazol-4-ylmethyl)-12-(1H-indol-3-ylmethyl)-3-(2-methylpropyl)-2,5,8,11,14,17,25,28-octaoxo-15-[4-[[2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetyl]amino]butyl]-9-propan-2-yl-20,21-dithia-1,4,7,10,13,16,24,27-octazabicyclo[27.3.0]dotriacontan-18-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 51350528
• Molecular Formula: C103H147N23O25S3
• Molecular Weight: 2203.65 g/mol
• Exact Mass: 2202.01
• IUPAC Name: (3S)-4-[[(2S)-1-[[(3S,6S,9S,12S,15S,18R,23R,26S,29S)-23-[[(2S)-6-acetamido-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-6-[(1R)-1-hydroxyethyl]-26-(1H-imidazol-4-ylmethyl)-12-(1H-indol-3-ylmethyl)-3-(2-methylpropyl)-2,5,8,11,14,17,25,28-octaoxo-15-[4-[[2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetyl]amino]butyl]-9-propan-2-yl-20,21-dithia-1,4,7,10,13,16,24,27-octazabicyclo[27.3.0]dotriacontan-18-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-oxobutanoic acid
• SMILES: CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(C)C)C(=O)N[C@@H](CCCCNC(=O)COCC(=O)Nc2ccc(CCC(=O)N3CCC3=O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N1)C(C)C)C(N)=O
• InChI: InChI=1S/C103H147N23O25S3/c1-55(2)43-76-103(150)125-40-22-29-79(125)98(145)117-74(46-66-49-105-54-109-66)93(140)119-77(96(143)114-71(28-18-20-38-106-60(10)128)91(138)121-85(56(3)4)99(146)112-69(89(104)136)37-42-152-12)52-153-154-53-78(120-100(147)86(57(5)6)122-95(142)75(47-84(134)135)116-92(139)72(110-61(11)129)44-63-23-14-13-15-24-63)97(144)113-70(27-19-21-39-107-80(130)50-151-51-81(131)111-65-33-30-62(31-34-65)32-35-82(132)126-41-36-83(126)133)90(137)115-73(45-64-48-108-68-26-17-16-25-67(64)68)94(141)123-87(58(7)8)101(148)124-88(59(9)127)102(149)118-76/h13-17,23-26,30-31,33-34,48-49,54-59,69-79,85-88,108,127H,18-22,27-29,32,35-47,50-53H2,1-12H3,(H2,104,136)(H,105,109)(H,106,128)(H,107,130)(H,110,129)(H,111,131)(H,112,146)(H,113,144)(H,114,143)(H,115,137)(H,116,139)(H,117,145)(H,118,149)(H,119,140)(H,120,147)(H,121,138)(H,122,142)(H,123,141)(H,124,148)(H,134,135)/t59-,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,85+,86+,87+,88+/m1/s1
• InChIKey: WTIWNWJCVLLHKW-FGGKEPPBSA-N
• XLogP: -0.84
• TPSA: 706.71 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 28
• Rotatable Bonds: 49
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2203.65
LogP ≤ 5	-0.84
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-1-[[(3S,6S,9S,12S,15S,18R,23R,26S,29S)-23-[[(2S)-6-acetamido-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-6-[(1R)-1-hydroxyethyl]-26-(1H-imidazol-4-ylmethyl)-12-(1H-indol-3-ylmethyl)-3-(2-methylpropyl)-2,5,8,11,14,17,25,28-octaoxo-15-[4-[[2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetyl]amino]butyl]-9-propan-2-yl-20,21-dithia-1,4,7,10,13,16,24,27-octazabicyclo[27.3.0]dotriacontan-18-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[[(2S)-1-[[(3S,6S,9S,12S,15S,18R,23R,26S,29S)-23-[[(2S)-6-acetamido-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-6-[(1R)-1-hydroxyethyl]-26-(1H-imidazol-4-ylmethyl)-12-(1H-indol-3-ylmethyl)-3-(2-methylpropyl)-2,5,8,11,14,17,25,28-octaoxo-15-[4-[[2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetyl]amino]butyl]-9-propan-2-yl-20,21-dithia-1,4,7,10,13,16,24,27-octazabicyclo[27.3.0]dotriacontan-18-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-oxobutanoic acid (CID 51350528) is (3S)-4-[[(2S)-1-[[(3S,6S,9S,12S,15S,18R,23R,26S,29S)-23-[[(2S)-6-acetamido-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-6-[(1R)-1-hydroxyethyl]-26-(1H-imidazol-4-ylmethyl)-12-(1H-indol-3-ylmethyl)-3-(2-methylpropyl)-2,5,8,11,14,17,25,28-octaoxo-15-[4-[[2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetyl]amino]butyl]-9-propan-2-yl-20,21-dithia-1,4,7,10,13,16,24,27-octazabicyclo[27.3.0]dotriacontan-18-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[[(2S)-1-[[(3S,6S,9S,12S,15S,18R,23R,26S,29S)-23-[[(2S)-6-acetamido-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-6-[(1R)-1-hydroxyethyl]-26-(1H-imidazol-4-ylmethyl)-12-(1H-indol-3-ylmethyl)-3-(2-methylpropyl)-2,5,8,11,14,17,25,28-octaoxo-15-[4-[[2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetyl]amino]butyl]-9-propan-2-yl-20,21-dithia-1,4,7,10,13,16,24,27-octazabicyclo[27.3.0]dotriacontan-18-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[[(2S)-1-[[(3S,6S,9S,12S,15S,18R,23R,26S,29S)-23-[[(2S)-6-acetamido-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-6-[(1R)-1-hydroxyethyl]-26-(1H-imidazol-4-ylmethyl)-12-(1H-indol-3-ylmethyl)-3-(2-methylpropyl)-2,5,8,11,14,17,25,28-octaoxo-15-[4-[[2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetyl]amino]butyl]-9-propan-2-yl-20,21-dithia-1,4,7,10,13,16,24,27-octazabicyclo[27.3.0]dotriacontan-18-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-oxobutanoic acid is CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(C)C)C(=O)N[C@@H](CCCCNC(=O)COCC(=O)Nc2ccc(CCC(=O)N3CCC3=O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N1)C(C)C)C(N)=O.

What is the InChIKey of (3S)-4-[[(2S)-1-[[(3S,6S,9S,12S,15S,18R,23R,26S,29S)-23-[[(2S)-6-acetamido-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-6-[(1R)-1-hydroxyethyl]-26-(1H-imidazol-4-ylmethyl)-12-(1H-indol-3-ylmethyl)-3-(2-methylpropyl)-2,5,8,11,14,17,25,28-octaoxo-15-[4-[[2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetyl]amino]butyl]-9-propan-2-yl-20,21-dithia-1,4,7,10,13,16,24,27-octazabicyclo[27.3.0]dotriacontan-18-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-oxobutanoic acid?

The InChIKey is WTIWNWJCVLLHKW-FGGKEPPBSA-N. The full InChI is InChI=1S/C103H147N23O25S3/c1-55(2)43-76-103(150)125-40-22-29-79(125)98(145)117-74(46-66-49-105-54-109-66)93(140)119-77(96(143)114-71(28-18-20-38-106-60(10)128)91(138)121-85(56(3)4)99(146)112-69(89(104)136)37-42-152-12)52-153-154-53-78(120-100(147)86(57(5)6)122-95(142)75(47-84(134)135)116-92(139)72(110-61(11)129)44-63-23-14-13-15-24-63)97(144)113-70(27-19-21-39-107-80(130)50-151-51-81(131)111-65-33-30-62(31-34-65)32-35-82(132)126-41-36-83(126)133)90(137)115-73(45-64-48-108-68-26-17-16-25-67(64)68)94(141)123-87(58(7)8)101(148)124-88(59(9)127)102(149)118-76/h13-17,23-26,30-31,33-34,48-49,54-59,69-79,85-88,108,127H,18-22,27-29,32,35-47,50-53H2,1-12H3,(H2,104,136)(H,105,109)(H,106,128)(H,107,130)(H,110,129)(H,111,131)(H,112,146)(H,113,144)(H,114,143)(H,115,137)(H,116,139)(H,117,145)(H,118,149)(H,119,140)(H,120,147)(H,121,138)(H,122,142)(H,123,141)(H,124,148)(H,134,135)/t59-,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,85+,86+,87+,88+/m1/s1.

What are the key properties of (3S)-4-[[(2S)-1-[[(3S,6S,9S,12S,15S,18R,23R,26S,29S)-23-[[(2S)-6-acetamido-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-6-[(1R)-1-hydroxyethyl]-26-(1H-imidazol-4-ylmethyl)-12-(1H-indol-3-ylmethyl)-3-(2-methylpropyl)-2,5,8,11,14,17,25,28-octaoxo-15-[4-[[2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetyl]amino]butyl]-9-propan-2-yl-20,21-dithia-1,4,7,10,13,16,24,27-octazabicyclo[27.3.0]dotriacontan-18-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-oxobutanoic acid?

(3S)-4-[[(2S)-1-[[(3S,6S,9S,12S,15S,18R,23R,26S,29S)-23-[[(2S)-6-acetamido-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-6-[(1R)-1-hydroxyethyl]-26-(1H-imidazol-4-ylmethyl)-12-(1H-indol-3-ylmethyl)-3-(2-methylpropyl)-2,5,8,11,14,17,25,28-octaoxo-15-[4-[[2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetyl]amino]butyl]-9-propan-2-yl-20,21-dithia-1,4,7,10,13,16,24,27-octazabicyclo[27.3.0]dotriacontan-18-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-oxobutanoic acid has a molecular weight of 2203.65 g/mol, XLogP of -0.84, 49 rotatable bonds, 22 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(2S)-1-[[(3S,6S,9S,12S,15S,18R,23R,26S,29S)-23-[[(2S)-6-acetamido-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-6-[(1R)-1-hydroxyethyl]-26-(1H-imidazol-4-ylmethyl)-12-(1H-indol-3-ylmethyl)-3-(2-methylpropyl)-2,5,8,11,14,17,25,28-octaoxo-15-[4-[[2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetyl]amino]butyl]-9-propan-2-yl-20,21-dithia-1,4,7,10,13,16,24,27-octazabicyclo[27.3.0]dotriacontan-18-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 51350528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).