(3S)-4-[[(2S)-1-[(2S,3aS,7aS)-2-[[(1S)-1-carboxy-2-(3,4-dichlorophenyl)ethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-oxobutanoic acid

C44H63Cl2N7O11 — CID 166626263

About (3S)-4-[[(2S)-1-[(2S,3aS,7aS)-2-[[(1S)-1-carboxy-2-(3,4-dichlorophenyl)ethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-oxobutanoic acid

(3S)-4-[[(2S)-1-[(2S,3aS,7aS)-2-[[(1S)-1-carboxy-2-(3,4-dichlorophenyl)ethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-oxobutanoic acid (PubChem CID 166626263) has the molecular formula C44H63Cl2N7O11 and a molecular weight of 936.93 g/mol. Its IUPAC name is (3S)-4-[[(2S)-1-[(2S,3aS,7aS)-2-[[(1S)-1-carboxy-2-(3,4-dichlorophenyl)ethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(2S)-1-[(2S,3aS,7aS)-2-[[(1S)-1-carboxy-2-(3,4-dichlorophenyl)ethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 166626263
• Molecular Formula: C44H63Cl2N7O11
• Molecular Weight: 936.93 g/mol
• Exact Mass: 935.40
• IUPAC Name: (3S)-4-[[(2S)-1-[(2S,3aS,7aS)-2-[[(1S)-1-carboxy-2-(3,4-dichlorophenyl)ethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-oxobutanoic acid
• SMILES: CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(Cl)c(Cl)c2)C(=O)O)C[C@@H]2CCCC[C@@H]21
• InChI: InChI=1S/C44H63Cl2N7O11/c1-23(2)17-33(43(62)53-35-12-8-7-11-27(35)21-36(53)42(61)52-34(44(63)64)20-26-13-14-28(45)29(46)18-26)51-41(60)32(22-38(56)57)50-40(59)31(19-25-9-5-4-6-10-25)49-39(58)30(48-24(3)54)15-16-37(47)55/h13-14,18,23,25,27,30-36H,4-12,15-17,19-22H2,1-3H3,(H2,47,55)(H,48,54)(H,49,58)(H,50,59)(H,51,60)(H,52,61)(H,56,57)(H,63,64)/t27-,30-,31-,32-,33-,34-,35-,36-/m0/s1
• InChIKey: MNDGZQSHOZMRDV-YADAZJFLSA-N
• XLogP: 2.98
• TPSA: 283.50 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	936.93
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-1-[(2S,3aS,7aS)-2-[[(1S)-1-carboxy-2-(3,4-dichlorophenyl)ethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[[(2S)-1-[(2S,3aS,7aS)-2-[[(1S)-1-carboxy-2-(3,4-dichlorophenyl)ethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-oxobutanoic acid (CID 166626263) is (3S)-4-[[(2S)-1-[(2S,3aS,7aS)-2-[[(1S)-1-carboxy-2-(3,4-dichlorophenyl)ethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[[(2S)-1-[(2S,3aS,7aS)-2-[[(1S)-1-carboxy-2-(3,4-dichlorophenyl)ethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[[(2S)-1-[(2S,3aS,7aS)-2-[[(1S)-1-carboxy-2-(3,4-dichlorophenyl)ethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-oxobutanoic acid is CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(Cl)c(Cl)c2)C(=O)O)C[C@@H]2CCCC[C@@H]21.

What is the InChIKey of (3S)-4-[[(2S)-1-[(2S,3aS,7aS)-2-[[(1S)-1-carboxy-2-(3,4-dichlorophenyl)ethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-oxobutanoic acid?

The InChIKey is MNDGZQSHOZMRDV-YADAZJFLSA-N. The full InChI is InChI=1S/C44H63Cl2N7O11/c1-23(2)17-33(43(62)53-35-12-8-7-11-27(35)21-36(53)42(61)52-34(44(63)64)20-26-13-14-28(45)29(46)18-26)51-41(60)32(22-38(56)57)50-40(59)31(19-25-9-5-4-6-10-25)49-39(58)30(48-24(3)54)15-16-37(47)55/h13-14,18,23,25,27,30-36H,4-12,15-17,19-22H2,1-3H3,(H2,47,55)(H,48,54)(H,49,58)(H,50,59)(H,51,60)(H,52,61)(H,56,57)(H,63,64)/t27-,30-,31-,32-,33-,34-,35-,36-/m0/s1.

What are the key properties of (3S)-4-[[(2S)-1-[(2S,3aS,7aS)-2-[[(1S)-1-carboxy-2-(3,4-dichlorophenyl)ethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-oxobutanoic acid?

(3S)-4-[[(2S)-1-[(2S,3aS,7aS)-2-[[(1S)-1-carboxy-2-(3,4-dichlorophenyl)ethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-oxobutanoic acid has a molecular weight of 936.93 g/mol, XLogP of 2.98, 22 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(2S)-1-[(2S,3aS,7aS)-2-[[(1S)-1-carboxy-2-(3,4-dichlorophenyl)ethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 166626263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).