(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-amino-5-oxopentanoyl]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

C42H64Cl2N10O11 — CID 162368835

About (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-amino-5-oxopentanoyl]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)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-amino-5-oxopentanoyl]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 162368835) has the molecular formula C42H64Cl2N10O11 and a molecular weight of 955.94 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-amino-5-oxopentanoyl]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)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-amino-5-oxopentanoyl]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: 162368835
• Molecular Formula: C42H64Cl2N10O11
• Molecular Weight: 955.94 g/mol
• Exact Mass: 954.41
• IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-amino-5-oxopentanoyl]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(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N(C)[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O
• InChI: InChI=1S/C42H64Cl2N10O11/c1-22(2)17-30(38(61)53-32(41(64)65)20-25-12-13-26(43)27(44)18-25)51-39(62)33(21-35(57)58)54(4)40(63)31(19-24-9-6-5-7-10-24)52-37(60)29(14-15-34(45)56)50-36(59)28(49-23(3)55)11-8-16-48-42(46)47/h12-13,18,22,24,28-33H,5-11,14-17,19-21H2,1-4H3,(H2,45,56)(H,49,55)(H,50,59)(H,51,62)(H,52,60)(H,53,61)(H,57,58)(H,64,65)(H4,46,47,48)/t28-,29-,30-,31-,32-,33-/m0/s1
• InChIKey: KBIHBAWBHSZIIZ-FSJACQRISA-N
• XLogP: 0.70
• TPSA: 347.90 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 27
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	955.94
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-amino-5-oxopentanoyl]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)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-amino-5-oxopentanoyl]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 162368835) is (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-amino-5-oxopentanoyl]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)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-amino-5-oxopentanoyl]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)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-amino-5-oxopentanoyl]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(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N(C)[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O.

What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-amino-5-oxopentanoyl]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 KBIHBAWBHSZIIZ-FSJACQRISA-N. The full InChI is InChI=1S/C42H64Cl2N10O11/c1-22(2)17-30(38(61)53-32(41(64)65)20-25-12-13-26(43)27(44)18-25)51-39(62)33(21-35(57)58)54(4)40(63)31(19-24-9-6-5-7-10-24)52-37(60)29(14-15-34(45)56)50-36(59)28(49-23(3)55)11-8-16-48-42(46)47/h12-13,18,22,24,28-33H,5-11,14-17,19-21H2,1-4H3,(H2,45,56)(H,49,55)(H,50,59)(H,51,62)(H,52,60)(H,53,61)(H,57,58)(H,64,65)(H4,46,47,48)/t28-,29-,30-,31-,32-,33-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-amino-5-oxopentanoyl]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)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-amino-5-oxopentanoyl]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 955.94 g/mol, XLogP of 0.70, 27 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-amino-5-oxopentanoyl]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 162368835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).