(2S)-2-[[2-[[3-(4-carbamimidoylphenyl)-2-cyclohexylpropanoyl]amino]-2-cyclohexylacetyl]amino]-5-(diaminomethylideneamino)-N-(2-phenylethyl)pentanamide

C38H56N8O3 — CID 54117766

About (2S)-2-[[2-[[3-(4-carbamimidoylphenyl)-2-cyclohexylpropanoyl]amino]-2-cyclohexylacetyl]amino]-5-(diaminomethylideneamino)-N-(2-phenylethyl)pentanamide

(2S)-2-[[2-[[3-(4-carbamimidoylphenyl)-2-cyclohexylpropanoyl]amino]-2-cyclohexylacetyl]amino]-5-(diaminomethylideneamino)-N-(2-phenylethyl)pentanamide (PubChem CID 54117766) has the molecular formula C38H56N8O3 and a molecular weight of 672.92 g/mol. Its IUPAC name is (2S)-2-[[2-[[3-(4-carbamimidoylphenyl)-2-cyclohexylpropanoyl]amino]-2-cyclohexylacetyl]amino]-5-(diaminomethylideneamino)-N-(2-phenylethyl)pentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[3-(4-carbamimidoylphenyl)-2-cyclohexylpropanoyl]amino]-2-cyclohexylacetyl]amino]-5-(diaminomethylideneamino)-N-(2-phenylethyl)pentanamide
• PubChem CID: 54117766
• Molecular Formula: C38H56N8O3
• Molecular Weight: 672.92 g/mol
• Exact Mass: 672.45
• IUPAC Name: (2S)-2-[[2-[[3-(4-carbamimidoylphenyl)-2-cyclohexylpropanoyl]amino]-2-cyclohexylacetyl]amino]-5-(diaminomethylideneamino)-N-(2-phenylethyl)pentanamide
• SMILES: [H]/N=C(\N)c1ccc(CC(C(=O)NC(C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCc2ccccc2)C2CCCCC2)C2CCCCC2)cc1
• InChI: InChI=1S/C38H56N8O3/c39-34(40)30-20-18-27(19-21-30)25-31(28-13-6-2-7-14-28)35(47)46-33(29-15-8-3-9-16-29)37(49)45-32(17-10-23-44-38(41)42)36(48)43-24-22-26-11-4-1-5-12-26/h1,4-5,11-12,18-21,28-29,31-33H,2-3,6-10,13-17,22-25H2,(H3,39,40)(H,43,48)(H,45,49)(H,46,47)(H4,41,42,44)/t31?,32-,33?/m0/s1
• InChIKey: NLNYEWRBIORYRY-OMYKBPHGSA-N
• XLogP: 3.67
• TPSA: 201.57 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.92
LogP ≤ 5	3.67
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-[[2-[[3-(4-carbamimidoylphenyl)-2-cyclohexylpropanoyl]amino]-2-cyclohexylacetyl]amino]-5-(diaminomethylideneamino)-N-(2-phenylethyl)pentanamide?

The IUPAC name of (2S)-2-[[2-[[3-(4-carbamimidoylphenyl)-2-cyclohexylpropanoyl]amino]-2-cyclohexylacetyl]amino]-5-(diaminomethylideneamino)-N-(2-phenylethyl)pentanamide (CID 54117766) is (2S)-2-[[2-[[3-(4-carbamimidoylphenyl)-2-cyclohexylpropanoyl]amino]-2-cyclohexylacetyl]amino]-5-(diaminomethylideneamino)-N-(2-phenylethyl)pentanamide.

What is the SMILES notation for (2S)-2-[[2-[[3-(4-carbamimidoylphenyl)-2-cyclohexylpropanoyl]amino]-2-cyclohexylacetyl]amino]-5-(diaminomethylideneamino)-N-(2-phenylethyl)pentanamide?

The canonical SMILES for (2S)-2-[[2-[[3-(4-carbamimidoylphenyl)-2-cyclohexylpropanoyl]amino]-2-cyclohexylacetyl]amino]-5-(diaminomethylideneamino)-N-(2-phenylethyl)pentanamide is [H]/N=C(\N)c1ccc(CC(C(=O)NC(C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCc2ccccc2)C2CCCCC2)C2CCCCC2)cc1.

What is the InChIKey of (2S)-2-[[2-[[3-(4-carbamimidoylphenyl)-2-cyclohexylpropanoyl]amino]-2-cyclohexylacetyl]amino]-5-(diaminomethylideneamino)-N-(2-phenylethyl)pentanamide?

The InChIKey is NLNYEWRBIORYRY-OMYKBPHGSA-N. The full InChI is InChI=1S/C38H56N8O3/c39-34(40)30-20-18-27(19-21-30)25-31(28-13-6-2-7-14-28)35(47)46-33(29-15-8-3-9-16-29)37(49)45-32(17-10-23-44-38(41)42)36(48)43-24-22-26-11-4-1-5-12-26/h1,4-5,11-12,18-21,28-29,31-33H,2-3,6-10,13-17,22-25H2,(H3,39,40)(H,43,48)(H,45,49)(H,46,47)(H4,41,42,44)/t31?,32-,33?/m0/s1.

What are the key properties of (2S)-2-[[2-[[3-(4-carbamimidoylphenyl)-2-cyclohexylpropanoyl]amino]-2-cyclohexylacetyl]amino]-5-(diaminomethylideneamino)-N-(2-phenylethyl)pentanamide?

(2S)-2-[[2-[[3-(4-carbamimidoylphenyl)-2-cyclohexylpropanoyl]amino]-2-cyclohexylacetyl]amino]-5-(diaminomethylideneamino)-N-(2-phenylethyl)pentanamide has a molecular weight of 672.92 g/mol, XLogP of 3.67, 17 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[3-(4-carbamimidoylphenyl)-2-cyclohexylpropanoyl]amino]-2-cyclohexylacetyl]amino]-5-(diaminomethylideneamino)-N-(2-phenylethyl)pentanamide is sourced from PubChem (CID 54117766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).