(3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]-methylamino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

C42H55Cl2N7O10 — CID 162368841

About (3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]-methylamino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]-methylamino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 162368841) has the molecular formula C42H55Cl2N7O10 and a molecular weight of 888.85 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]-methylamino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]-methylamino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 162368841
• Molecular Formula: C42H55Cl2N7O10
• Molecular Weight: 888.85 g/mol
• Exact Mass: 887.34
• IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]-methylamino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)N(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCC(N)=O)NC(=O)/C=C/c1cccnc1)C(=O)N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O
• InChI: InChI=1S/C42H55Cl2N7O10/c1-24(2)18-31(39(57)50-33(42(60)61)21-27-11-13-28(43)29(44)19-27)48-40(58)34(22-37(54)55)51(3)41(59)32(20-25-8-5-4-6-9-25)49-38(56)30(14-15-35(45)52)47-36(53)16-12-26-10-7-17-46-23-26/h7,10-13,16-17,19,23-25,30-34H,4-6,8-9,14-15,18,20-22H2,1-3H3,(H2,45,52)(H,47,53)(H,48,58)(H,49,56)(H,50,57)(H,54,55)(H,60,61)/b16-12+/t30-,31-,32-,33-,34-/m0/s1
• InChIKey: MXJVNSOEMVXUDH-CKCBWBBKSA-N
• XLogP: 3.25
• TPSA: 267.29 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.85
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]-methylamino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]-methylamino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (CID 162368841) is (3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]-methylamino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]-methylamino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]-methylamino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)N(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCC(N)=O)NC(=O)/C=C/c1cccnc1)C(=O)N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O.

What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]-methylamino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is MXJVNSOEMVXUDH-CKCBWBBKSA-N. The full InChI is InChI=1S/C42H55Cl2N7O10/c1-24(2)18-31(39(57)50-33(42(60)61)21-27-11-13-28(43)29(44)19-27)48-40(58)34(22-37(54)55)51(3)41(59)32(20-25-8-5-4-6-9-25)49-38(56)30(14-15-35(45)52)47-36(53)16-12-26-10-7-17-46-23-26/h7,10-13,16-17,19,23-25,30-34H,4-6,8-9,14-15,18,20-22H2,1-3H3,(H2,45,52)(H,47,53)(H,48,58)(H,49,56)(H,50,57)(H,54,55)(H,60,61)/b16-12+/t30-,31-,32-,33-,34-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]-methylamino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

(3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]-methylamino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 888.85 g/mol, XLogP of 3.25, 23 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]-methylamino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 162368841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).