(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[acetyl(methyl)amino]-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

C43H66Cl2N10O11 — CID 162368836

About (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[acetyl(methyl)amino]-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-[acetyl(methyl)amino]-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 162368836) has the molecular formula C43H66Cl2N10O11 and a molecular weight of 969.97 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[acetyl(methyl)amino]-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-[acetyl(methyl)amino]-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: 162368836
• Molecular Formula: C43H66Cl2N10O11
• Molecular Weight: 969.97 g/mol
• Exact Mass: 968.43
• IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[acetyl(methyl)amino]-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)[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/C43H66Cl2N10O11/c1-23(2)18-30(38(61)53-32(42(65)66)21-26-13-14-27(44)28(45)19-26)51-40(63)34(22-36(58)59)55(5)41(64)31(20-25-10-7-6-8-11-25)52-37(60)29(15-16-35(46)57)50-39(62)33(54(4)24(3)56)12-9-17-49-43(47)48/h13-14,19,23,25,29-34H,6-12,15-18,20-22H2,1-5H3,(H2,46,57)(H,50,62)(H,51,63)(H,52,60)(H,53,61)(H,58,59)(H,65,66)(H4,47,48,49)/t29-,30-,31-,32-,33-,34-/m0/s1
• InChIKey: UTGKDZJITADCQP-CVUOCSEZSA-N
• XLogP: 1.04
• TPSA: 339.11 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 27
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	969.97
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	9
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-[acetyl(methyl)amino]-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-[acetyl(methyl)amino]-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 162368836) is (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[acetyl(methyl)amino]-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-[acetyl(methyl)amino]-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-[acetyl(methyl)amino]-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)[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-[acetyl(methyl)amino]-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 UTGKDZJITADCQP-CVUOCSEZSA-N. The full InChI is InChI=1S/C43H66Cl2N10O11/c1-23(2)18-30(38(61)53-32(42(65)66)21-26-13-14-27(44)28(45)19-26)51-40(63)34(22-36(58)59)55(5)41(64)31(20-25-10-7-6-8-11-25)52-37(60)29(15-16-35(46)57)50-39(62)33(54(4)24(3)56)12-9-17-49-43(47)48/h13-14,19,23,25,29-34H,6-12,15-18,20-22H2,1-5H3,(H2,46,57)(H,50,62)(H,51,63)(H,52,60)(H,53,61)(H,58,59)(H,65,66)(H4,47,48,49)/t29-,30-,31-,32-,33-,34-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[acetyl(methyl)amino]-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-[acetyl(methyl)amino]-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 969.97 g/mol, XLogP of 1.04, 27 rotatable bonds, 9 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-[acetyl(methyl)amino]-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 162368836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).