(2S)-2-[[(2S)-2-[[3-(4-carbamimidoylphenyl)-2-phenylpropanoyl]amino]-2-cyclohexylacetyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C30H41N7O4 — CID 152761429

About (2S)-2-[[(2S)-2-[[3-(4-carbamimidoylphenyl)-2-phenylpropanoyl]amino]-2-cyclohexylacetyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[[(2S)-2-[[3-(4-carbamimidoylphenyl)-2-phenylpropanoyl]amino]-2-cyclohexylacetyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 152761429) has the molecular formula C30H41N7O4 and a molecular weight of 563.70 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[3-(4-carbamimidoylphenyl)-2-phenylpropanoyl]amino]-2-cyclohexylacetyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[3-(4-carbamimidoylphenyl)-2-phenylpropanoyl]amino]-2-cyclohexylacetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 152761429
• Molecular Formula: C30H41N7O4
• Molecular Weight: 563.70 g/mol
• Exact Mass: 563.32
• IUPAC Name: (2S)-2-[[(2S)-2-[[3-(4-carbamimidoylphenyl)-2-phenylpropanoyl]amino]-2-cyclohexylacetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: [H]/N=C(\N)c1ccc(CC(C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C2CCCCC2)c2ccccc2)cc1
• InChI: InChI=1S/C30H41N7O4/c31-26(32)22-15-13-19(14-16-22)18-23(20-8-3-1-4-9-20)27(38)37-25(21-10-5-2-6-11-21)28(39)36-24(29(40)41)12-7-17-35-30(33)34/h1,3-4,8-9,13-16,21,23-25H,2,5-7,10-12,17-18H2,(H3,31,32)(H,36,39)(H,37,38)(H,40,41)(H4,33,34,35)/t23?,24-,25-/m0/s1
• InChIKey: WDZLLDMCGCIXQX-DJHGOXGWSA-N
• XLogP: 1.99
• TPSA: 209.77 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.70
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	5

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 (2S)-2-[[(2S)-2-[[3-(4-carbamimidoylphenyl)-2-phenylpropanoyl]amino]-2-cyclohexylacetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[3-(4-carbamimidoylphenyl)-2-phenylpropanoyl]amino]-2-cyclohexylacetyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 152761429) is (2S)-2-[[(2S)-2-[[3-(4-carbamimidoylphenyl)-2-phenylpropanoyl]amino]-2-cyclohexylacetyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[3-(4-carbamimidoylphenyl)-2-phenylpropanoyl]amino]-2-cyclohexylacetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[3-(4-carbamimidoylphenyl)-2-phenylpropanoyl]amino]-2-cyclohexylacetyl]amino]-5-(diaminomethylideneamino)pentanoic acid is [H]/N=C(\N)c1ccc(CC(C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C2CCCCC2)c2ccccc2)cc1.

What is the InChIKey of (2S)-2-[[(2S)-2-[[3-(4-carbamimidoylphenyl)-2-phenylpropanoyl]amino]-2-cyclohexylacetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is WDZLLDMCGCIXQX-DJHGOXGWSA-N. The full InChI is InChI=1S/C30H41N7O4/c31-26(32)22-15-13-19(14-16-22)18-23(20-8-3-1-4-9-20)27(38)37-25(21-10-5-2-6-11-21)28(39)36-24(29(40)41)12-7-17-35-30(33)34/h1,3-4,8-9,13-16,21,23-25H,2,5-7,10-12,17-18H2,(H3,31,32)(H,36,39)(H,37,38)(H,40,41)(H4,33,34,35)/t23?,24-,25-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[3-(4-carbamimidoylphenyl)-2-phenylpropanoyl]amino]-2-cyclohexylacetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

(2S)-2-[[(2S)-2-[[3-(4-carbamimidoylphenyl)-2-phenylpropanoyl]amino]-2-cyclohexylacetyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 563.70 g/mol, XLogP of 1.99, 14 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[3-(4-carbamimidoylphenyl)-2-phenylpropanoyl]amino]-2-cyclohexylacetyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 152761429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).