(2R)-3-[[4-[(N-[N-cyano-N'-(3,5-dichlorophenyl)carbamimidoyl]-4-cyclohexylanilino)methyl]benzoyl]amino]-2-hydroxypropanoic acid

C31H31Cl2N5O4 — CID 59123115

About (2R)-3-[[4-[(N-[N-cyano-N'-(3,5-dichlorophenyl)carbamimidoyl]-4-cyclohexylanilino)methyl]benzoyl]amino]-2-hydroxypropanoic acid

(2R)-3-[[4-[(N-[N-cyano-N'-(3,5-dichlorophenyl)carbamimidoyl]-4-cyclohexylanilino)methyl]benzoyl]amino]-2-hydroxypropanoic acid (PubChem CID 59123115) has the molecular formula C31H31Cl2N5O4 and a molecular weight of 608.53 g/mol. Its IUPAC name is (2R)-3-[[4-[(N-[N-cyano-N'-(3,5-dichlorophenyl)carbamimidoyl]-4-cyclohexylanilino)methyl]benzoyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2R)-3-[[4-[(N-[N-cyano-N'-(3,5-dichlorophenyl)carbamimidoyl]-4-cyclohexylanilino)methyl]benzoyl]amino]-2-hydroxypropanoic acid
• PubChem CID: 59123115
• Molecular Formula: C31H31Cl2N5O4
• Molecular Weight: 608.53 g/mol
• Exact Mass: 607.18
• IUPAC Name: (2R)-3-[[4-[(N-[N-cyano-N'-(3,5-dichlorophenyl)carbamimidoyl]-4-cyclohexylanilino)methyl]benzoyl]amino]-2-hydroxypropanoic acid
• SMILES: N#CN/C(=N\c1cc(Cl)cc(Cl)c1)N(Cc1ccc(C(=O)NC[C@@H](O)C(=O)O)cc1)c1ccc(C2CCCCC2)cc1
• InChI: InChI=1S/C31H31Cl2N5O4/c32-24-14-25(33)16-26(15-24)37-31(36-19-34)38(27-12-10-22(11-13-27)21-4-2-1-3-5-21)18-20-6-8-23(9-7-20)29(40)35-17-28(39)30(41)42/h6-16,21,28,39H,1-5,17-18H2,(H,35,40)(H,36,37)(H,41,42)/t28-/m1/s1
• InChIKey: LZGKDZQQTWUABH-MUUNZHRXSA-N
• XLogP: 5.98
• TPSA: 138.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.53
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', '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 (2R)-3-[[4-[(N-[N-cyano-N'-(3,5-dichlorophenyl)carbamimidoyl]-4-cyclohexylanilino)methyl]benzoyl]amino]-2-hydroxypropanoic acid?

The IUPAC name of (2R)-3-[[4-[(N-[N-cyano-N'-(3,5-dichlorophenyl)carbamimidoyl]-4-cyclohexylanilino)methyl]benzoyl]amino]-2-hydroxypropanoic acid (CID 59123115) is (2R)-3-[[4-[(N-[N-cyano-N'-(3,5-dichlorophenyl)carbamimidoyl]-4-cyclohexylanilino)methyl]benzoyl]amino]-2-hydroxypropanoic acid.

What is the SMILES notation for (2R)-3-[[4-[(N-[N-cyano-N'-(3,5-dichlorophenyl)carbamimidoyl]-4-cyclohexylanilino)methyl]benzoyl]amino]-2-hydroxypropanoic acid?

The canonical SMILES for (2R)-3-[[4-[(N-[N-cyano-N'-(3,5-dichlorophenyl)carbamimidoyl]-4-cyclohexylanilino)methyl]benzoyl]amino]-2-hydroxypropanoic acid is N#CN/C(=N\c1cc(Cl)cc(Cl)c1)N(Cc1ccc(C(=O)NC[C@@H](O)C(=O)O)cc1)c1ccc(C2CCCCC2)cc1.

What is the InChIKey of (2R)-3-[[4-[(N-[N-cyano-N'-(3,5-dichlorophenyl)carbamimidoyl]-4-cyclohexylanilino)methyl]benzoyl]amino]-2-hydroxypropanoic acid?

The InChIKey is LZGKDZQQTWUABH-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H31Cl2N5O4/c32-24-14-25(33)16-26(15-24)37-31(36-19-34)38(27-12-10-22(11-13-27)21-4-2-1-3-5-21)18-20-6-8-23(9-7-20)29(40)35-17-28(39)30(41)42/h6-16,21,28,39H,1-5,17-18H2,(H,35,40)(H,36,37)(H,41,42)/t28-/m1/s1.

What are the key properties of (2R)-3-[[4-[(N-[N-cyano-N'-(3,5-dichlorophenyl)carbamimidoyl]-4-cyclohexylanilino)methyl]benzoyl]amino]-2-hydroxypropanoic acid?

(2R)-3-[[4-[(N-[N-cyano-N'-(3,5-dichlorophenyl)carbamimidoyl]-4-cyclohexylanilino)methyl]benzoyl]amino]-2-hydroxypropanoic acid has a molecular weight of 608.53 g/mol, XLogP of 5.98, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[[4-[(N-[N-cyano-N'-(3,5-dichlorophenyl)carbamimidoyl]-4-cyclohexylanilino)methyl]benzoyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 59123115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).