(2R)-3-[[4-[[N-[N-amino-N'-[1-(4-chlorophenyl)ethyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid

C32H36ClN5O4 — CID 67489130

About (2R)-3-[[4-[[N-[N-amino-N'-[1-(4-chlorophenyl)ethyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid

(2R)-3-[[4-[[N-[N-amino-N'-[1-(4-chlorophenyl)ethyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid (PubChem CID 67489130) has the molecular formula C32H36ClN5O4 and a molecular weight of 590.12 g/mol. Its IUPAC name is (2R)-3-[[4-[[N-[N-amino-N'-[1-(4-chlorophenyl)ethyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2R)-3-[[4-[[N-[N-amino-N'-[1-(4-chlorophenyl)ethyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
• PubChem CID: 67489130
• Molecular Formula: C32H36ClN5O4
• Molecular Weight: 590.12 g/mol
• Exact Mass: 589.25
• IUPAC Name: (2R)-3-[[4-[[N-[N-amino-N'-[1-(4-chlorophenyl)ethyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
• SMILES: CC(/N=C(\NN)N(Cc1ccc(C(=O)NC[C@@H](O)C(=O)O)cc1)c1ccc(C2=CCCCC2)cc1)c1ccc(Cl)cc1
• InChI: InChI=1S/C32H36ClN5O4/c1-21(23-11-15-27(33)16-12-23)36-32(37-34)38(28-17-13-25(14-18-28)24-5-3-2-4-6-24)20-22-7-9-26(10-8-22)30(40)35-19-29(39)31(41)42/h5,7-18,21,29,39H,2-4,6,19-20,34H2,1H3,(H,35,40)(H,36,37)(H,41,42)/t21?,29-/m1/s1
• InChIKey: BLRUMQCGAHIBRX-NLLRYDLESA-N
• XLogP: 5.06
• TPSA: 140.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.12
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[4-[[N-[N-amino-N'-[1-(4-chlorophenyl)ethyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?

The IUPAC name of (2R)-3-[[4-[[N-[N-amino-N'-[1-(4-chlorophenyl)ethyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid (CID 67489130) is (2R)-3-[[4-[[N-[N-amino-N'-[1-(4-chlorophenyl)ethyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid.

What is the SMILES notation for (2R)-3-[[4-[[N-[N-amino-N'-[1-(4-chlorophenyl)ethyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?

The canonical SMILES for (2R)-3-[[4-[[N-[N-amino-N'-[1-(4-chlorophenyl)ethyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid is CC(/N=C(\NN)N(Cc1ccc(C(=O)NC[C@@H](O)C(=O)O)cc1)c1ccc(C2=CCCCC2)cc1)c1ccc(Cl)cc1.

What is the InChIKey of (2R)-3-[[4-[[N-[N-amino-N'-[1-(4-chlorophenyl)ethyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?

The InChIKey is BLRUMQCGAHIBRX-NLLRYDLESA-N. The full InChI is InChI=1S/C32H36ClN5O4/c1-21(23-11-15-27(33)16-12-23)36-32(37-34)38(28-17-13-25(14-18-28)24-5-3-2-4-6-24)20-22-7-9-26(10-8-22)30(40)35-19-29(39)31(41)42/h5,7-18,21,29,39H,2-4,6,19-20,34H2,1H3,(H,35,40)(H,36,37)(H,41,42)/t21?,29-/m1/s1.

What are the key properties of (2R)-3-[[4-[[N-[N-amino-N'-[1-(4-chlorophenyl)ethyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?

(2R)-3-[[4-[[N-[N-amino-N'-[1-(4-chlorophenyl)ethyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid has a molecular weight of 590.12 g/mol, XLogP of 5.06, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[[4-[[N-[N-amino-N'-[1-(4-chlorophenyl)ethyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 67489130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).