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

C99H139N23O25S3 — CID 51350398

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

(3S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-[[(2S)-1-[[(3S,6S,9S,12S,15S,18R,23R,26S,29S)-23-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-6-[[2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetyl]amino]hexan-2-yl]carbamoyl]-15-(2-amino-2-oxoethyl)-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]-4-oxobutanoic acid (PubChem CID 51350398) has the molecular formula C99H139N23O25S3 and a molecular weight of 2147.54 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-[[(2S)-1-[[(3S,6S,9S,12S,15S,18R,23R,26S,29S)-23-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-6-[[2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetyl]amino]hexan-2-yl]carbamoyl]-15-(2-amino-2-oxoethyl)-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]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-[[(2S)-1-[[(3S,6S,9S,12S,15S,18R,23R,26S,29S)-23-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-6-[[2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetyl]amino]hexan-2-yl]carbamoyl]-15-(2-amino-2-oxoethyl)-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]-4-oxobutanoic acid
• PubChem CID: 51350398
• Molecular Formula: C99H139N23O25S3
• Molecular Weight: 2147.54 g/mol
• Exact Mass: 2145.95
• IUPAC Name: (3S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-[[(2S)-1-[[(3S,6S,9S,12S,15S,18R,23R,26S,29S)-23-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-6-[[2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetyl]amino]hexan-2-yl]carbamoyl]-15-(2-amino-2-oxoethyl)-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]-4-oxobutanoic acid
• SMILES: CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)COCC(=O)Nc1ccc(CCC(=O)N2CCC2=O)cc1)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](CC(N)=O)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/C99H139N23O25S3/c1-51(2)38-71-99(146)121-35-19-25-74(121)94(141)113-68(41-61-45-102-50-105-61)88(135)115-72(92(139)109-65(86(133)117-81(52(3)4)95(142)108-64(85(101)132)33-37-148-11)24-17-18-34-103-76(126)46-147-47-77(127)107-60-29-26-57(27-30-60)28-31-78(128)122-36-32-79(122)129)48-149-150-49-73(116-96(143)82(53(5)6)118-91(138)70(43-80(130)131)112-87(134)66(106-56(10)124)39-58-20-13-12-14-21-58)93(140)111-69(42-75(100)125)89(136)110-67(40-59-44-104-63-23-16-15-22-62(59)63)90(137)119-83(54(7)8)97(144)120-84(55(9)123)98(145)114-71/h12-16,20-23,26-27,29-30,44-45,50-55,64-74,81-84,104,123H,17-19,24-25,28,31-43,46-49H2,1-11H3,(H2,100,125)(H2,101,132)(H,102,105)(H,103,126)(H,106,124)(H,107,127)(H,108,142)(H,109,139)(H,110,136)(H,111,140)(H,112,134)(H,113,141)(H,114,145)(H,115,135)(H,116,143)(H,117,133)(H,118,138)(H,119,137)(H,120,144)(H,130,131)/t55-,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,81+,82+,83+,84+/m1/s1
• InChIKey: VKYWZTDFDFCHTC-NKQUKQHVSA-N
• XLogP: -2.27
• TPSA: 720.70 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 28
• Rotatable Bonds: 46
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2147.54
LogP ≤ 5	-2.27
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)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-[[(2S)-1-[[(3S,6S,9S,12S,15S,18R,23R,26S,29S)-23-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-6-[[2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetyl]amino]hexan-2-yl]carbamoyl]-15-(2-amino-2-oxoethyl)-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]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-[[(2S)-1-[[(3S,6S,9S,12S,15S,18R,23R,26S,29S)-23-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-6-[[2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetyl]amino]hexan-2-yl]carbamoyl]-15-(2-amino-2-oxoethyl)-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]-4-oxobutanoic acid (CID 51350398) is (3S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-[[(2S)-1-[[(3S,6S,9S,12S,15S,18R,23R,26S,29S)-23-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-6-[[2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetyl]amino]hexan-2-yl]carbamoyl]-15-(2-amino-2-oxoethyl)-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]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-[[(2S)-1-[[(3S,6S,9S,12S,15S,18R,23R,26S,29S)-23-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-6-[[2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetyl]amino]hexan-2-yl]carbamoyl]-15-(2-amino-2-oxoethyl)-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]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-[[(2S)-1-[[(3S,6S,9S,12S,15S,18R,23R,26S,29S)-23-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-6-[[2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetyl]amino]hexan-2-yl]carbamoyl]-15-(2-amino-2-oxoethyl)-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]-4-oxobutanoic acid is CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)COCC(=O)Nc1ccc(CCC(=O)N2CCC2=O)cc1)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](CC(N)=O)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)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-[[(2S)-1-[[(3S,6S,9S,12S,15S,18R,23R,26S,29S)-23-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-6-[[2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetyl]amino]hexan-2-yl]carbamoyl]-15-(2-amino-2-oxoethyl)-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]-4-oxobutanoic acid?

The InChIKey is VKYWZTDFDFCHTC-NKQUKQHVSA-N. The full InChI is InChI=1S/C99H139N23O25S3/c1-51(2)38-71-99(146)121-35-19-25-74(121)94(141)113-68(41-61-45-102-50-105-61)88(135)115-72(92(139)109-65(86(133)117-81(52(3)4)95(142)108-64(85(101)132)33-37-148-11)24-17-18-34-103-76(126)46-147-47-77(127)107-60-29-26-57(27-30-60)28-31-78(128)122-36-32-79(122)129)48-149-150-49-73(116-96(143)82(53(5)6)118-91(138)70(43-80(130)131)112-87(134)66(106-56(10)124)39-58-20-13-12-14-21-58)93(140)111-69(42-75(100)125)89(136)110-67(40-59-44-104-63-23-16-15-22-62(59)63)90(137)119-83(54(7)8)97(144)120-84(55(9)123)98(145)114-71/h12-16,20-23,26-27,29-30,44-45,50-55,64-74,81-84,104,123H,17-19,24-25,28,31-43,46-49H2,1-11H3,(H2,100,125)(H2,101,132)(H,102,105)(H,103,126)(H,106,124)(H,107,127)(H,108,142)(H,109,139)(H,110,136)(H,111,140)(H,112,134)(H,113,141)(H,114,145)(H,115,135)(H,116,143)(H,117,133)(H,118,138)(H,119,137)(H,120,144)(H,130,131)/t55-,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,81+,82+,83+,84+/m1/s1.

What are the key properties of (3S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-[[(2S)-1-[[(3S,6S,9S,12S,15S,18R,23R,26S,29S)-23-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-6-[[2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetyl]amino]hexan-2-yl]carbamoyl]-15-(2-amino-2-oxoethyl)-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]-4-oxobutanoic acid?

(3S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-[[(2S)-1-[[(3S,6S,9S,12S,15S,18R,23R,26S,29S)-23-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-6-[[2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetyl]amino]hexan-2-yl]carbamoyl]-15-(2-amino-2-oxoethyl)-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]-4-oxobutanoic acid has a molecular weight of 2147.54 g/mol, XLogP of -2.27, 46 rotatable bonds, 22 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-[[(2S)-1-[[(3S,6S,9S,12S,15S,18R,23R,26S,29S)-23-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-6-[[2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetyl]amino]hexan-2-yl]carbamoyl]-15-(2-amino-2-oxoethyl)-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]-4-oxobutanoic acid is sourced from PubChem (CID 51350398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).