(3S)-4-[[(2S)-1-[[(3S,6S,9S,12S,15S,18R,23R,26S,29S)-23-[[(2S)-6-acetamido-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetyl]amino]hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-15-(4-acetamidobutyl)-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-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

C106H152N24O26S2 — CID 51350396

About (3S)-4-[[(2S)-1-[[(3S,6S,9S,12S,15S,18R,23R,26S,29S)-23-[[(2S)-6-acetamido-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetyl]amino]hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-15-(4-acetamidobutyl)-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-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-1-oxo-6-[[2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetyl]amino]hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-15-(4-acetamidobutyl)-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-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 51350396) has the molecular formula C106H152N24O26S2 and a molecular weight of 2242.66 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-1-oxo-6-[[2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetyl]amino]hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-15-(4-acetamidobutyl)-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-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-1-oxo-6-[[2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetyl]amino]hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-15-(4-acetamidobutyl)-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-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: 51350396
• Molecular Formula: C106H152N24O26S2
• Molecular Weight: 2242.66 g/mol
• Exact Mass: 2241.08
• 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-1-oxo-6-[[2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetyl]amino]hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-15-(4-acetamidobutyl)-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-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: CC(=O)NCCCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(C)C)CSSC[C@@H](C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=O)COCC(=O)Nc2ccc(CCC(=O)N3CCC3=O)cc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
• InChI: InChI=1S/C106H152N24O26S2/c1-57(2)45-79-106(155)129-43-24-32-82(129)101(150)121-77(48-69-51-108-56-113-69)96(145)123-80(99(148)118-74(31-20-22-41-110-63(11)133)94(143)125-88(58(3)4)102(151)116-72(92(107)141)29-18-23-42-111-83(135)52-156-53-84(136)115-68-36-33-65(34-37-68)35-38-85(137)130-44-39-86(130)138)54-157-158-55-81(124-103(152)89(59(5)6)126-98(147)78(49-87(139)140)120-95(144)75(114-64(12)134)46-66-25-14-13-15-26-66)100(149)117-73(30-19-21-40-109-62(10)132)93(142)119-76(47-67-50-112-71-28-17-16-27-70(67)71)97(146)127-90(60(7)8)104(153)128-91(61(9)131)105(154)122-79/h13-17,25-28,33-34,36-37,50-51,56-61,72-82,88-91,112,131H,18-24,29-32,35,38-49,52-55H2,1-12H3,(H2,107,141)(H,108,113)(H,109,132)(H,110,133)(H,111,135)(H,114,134)(H,115,136)(H,116,151)(H,117,149)(H,118,148)(H,119,142)(H,120,144)(H,121,150)(H,122,154)(H,123,145)(H,124,152)(H,125,143)(H,126,147)(H,127,146)(H,128,153)(H,139,140)/t61-,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,88+,89+,90+,91+/m1/s1
• InChIKey: LTJIHQSNJRLVHB-MATSSCIJSA-N
• XLogP: -1.29
• TPSA: 735.81 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 28
• Rotatable Bonds: 51
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2242.66
LogP ≤ 5	-1.29
H-Bond Donors ≤ 5	23
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-1-oxo-6-[[2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetyl]amino]hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-15-(4-acetamidobutyl)-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-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-1-oxo-6-[[2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetyl]amino]hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-15-(4-acetamidobutyl)-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-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 51350396) is (3S)-4-[[(2S)-1-[[(3S,6S,9S,12S,15S,18R,23R,26S,29S)-23-[[(2S)-6-acetamido-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetyl]amino]hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-15-(4-acetamidobutyl)-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-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-1-oxo-6-[[2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetyl]amino]hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-15-(4-acetamidobutyl)-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-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-1-oxo-6-[[2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetyl]amino]hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-15-(4-acetamidobutyl)-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-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 CC(=O)NCCCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(C)C)CSSC[C@@H](C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=O)COCC(=O)Nc2ccc(CCC(=O)N3CCC3=O)cc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=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-1-oxo-6-[[2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetyl]amino]hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-15-(4-acetamidobutyl)-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-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 LTJIHQSNJRLVHB-MATSSCIJSA-N. The full InChI is InChI=1S/C106H152N24O26S2/c1-57(2)45-79-106(155)129-43-24-32-82(129)101(150)121-77(48-69-51-108-56-113-69)96(145)123-80(99(148)118-74(31-20-22-41-110-63(11)133)94(143)125-88(58(3)4)102(151)116-72(92(107)141)29-18-23-42-111-83(135)52-156-53-84(136)115-68-36-33-65(34-37-68)35-38-85(137)130-44-39-86(130)138)54-157-158-55-81(124-103(152)89(59(5)6)126-98(147)78(49-87(139)140)120-95(144)75(114-64(12)134)46-66-25-14-13-15-26-66)100(149)117-73(30-19-21-40-109-62(10)132)93(142)119-76(47-67-50-112-71-28-17-16-27-70(67)71)97(146)127-90(60(7)8)104(153)128-91(61(9)131)105(154)122-79/h13-17,25-28,33-34,36-37,50-51,56-61,72-82,88-91,112,131H,18-24,29-32,35,38-49,52-55H2,1-12H3,(H2,107,141)(H,108,113)(H,109,132)(H,110,133)(H,111,135)(H,114,134)(H,115,136)(H,116,151)(H,117,149)(H,118,148)(H,119,142)(H,120,144)(H,121,150)(H,122,154)(H,123,145)(H,124,152)(H,125,143)(H,126,147)(H,127,146)(H,128,153)(H,139,140)/t61-,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,88+,89+,90+,91+/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-1-oxo-6-[[2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetyl]amino]hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-15-(4-acetamidobutyl)-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-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-1-oxo-6-[[2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetyl]amino]hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-15-(4-acetamidobutyl)-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-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 2242.66 g/mol, XLogP of -1.29, 51 rotatable bonds, 23 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-1-oxo-6-[[2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetyl]amino]hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-15-(4-acetamidobutyl)-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-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 51350396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).