N-[(1S)-2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]-2-[(4-carbamimidoylphenyl)methyl]-N'-phenylpropanediamide

C31H37N9O4 — CID 23519912

About N-[(1S)-2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]-2-[(4-carbamimidoylphenyl)methyl]-N'-phenylpropanediamide

N-[(1S)-2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]-2-[(4-carbamimidoylphenyl)methyl]-N'-phenylpropanediamide (PubChem CID 23519912) has the molecular formula C31H37N9O4 and a molecular weight of 599.70 g/mol. Its IUPAC name is N-[(1S)-2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]-2-[(4-carbamimidoylphenyl)methyl]-N'-phenylpropanediamide.

Molecular Properties

• Compound Name: N-[(1S)-2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]-2-[(4-carbamimidoylphenyl)methyl]-N'-phenylpropanediamide
• PubChem CID: 23519912
• Molecular Formula: C31H37N9O4
• Molecular Weight: 599.70 g/mol
• Exact Mass: 599.30
• IUPAC Name: N-[(1S)-2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]-2-[(4-carbamimidoylphenyl)methyl]-N'-phenylpropanediamide
• SMILES: [H]/N=C(\N)c1ccc(CC(C(=O)Nc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)c2ccccc2)cc1
• InChI: InChI=1S/C31H37N9O4/c32-26(33)21-15-13-19(14-16-21)18-23(28(42)38-22-10-5-2-6-11-22)29(43)40-25(20-8-3-1-4-9-20)30(44)39-24(27(34)41)12-7-17-37-31(35)36/h1-6,8-11,13-16,23-25H,7,12,17-18H2,(H3,32,33)(H2,34,41)(H,38,42)(H,39,44)(H,40,43)(H4,35,36,37)/t23?,24-,25-/m0/s1
• InChIKey: UCZQMWSVCUNGSV-DJHGOXGWSA-N
• XLogP: 0.65
• TPSA: 244.66 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.70
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 N-[(1S)-2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]-2-[(4-carbamimidoylphenyl)methyl]-N'-phenylpropanediamide?

The IUPAC name of N-[(1S)-2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]-2-[(4-carbamimidoylphenyl)methyl]-N'-phenylpropanediamide (CID 23519912) is N-[(1S)-2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]-2-[(4-carbamimidoylphenyl)methyl]-N'-phenylpropanediamide.

What is the SMILES notation for N-[(1S)-2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]-2-[(4-carbamimidoylphenyl)methyl]-N'-phenylpropanediamide?

The canonical SMILES for N-[(1S)-2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]-2-[(4-carbamimidoylphenyl)methyl]-N'-phenylpropanediamide is [H]/N=C(\N)c1ccc(CC(C(=O)Nc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)c2ccccc2)cc1.

What is the InChIKey of N-[(1S)-2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]-2-[(4-carbamimidoylphenyl)methyl]-N'-phenylpropanediamide?

The InChIKey is UCZQMWSVCUNGSV-DJHGOXGWSA-N. The full InChI is InChI=1S/C31H37N9O4/c32-26(33)21-15-13-19(14-16-21)18-23(28(42)38-22-10-5-2-6-11-22)29(43)40-25(20-8-3-1-4-9-20)30(44)39-24(27(34)41)12-7-17-37-31(35)36/h1-6,8-11,13-16,23-25H,7,12,17-18H2,(H3,32,33)(H2,34,41)(H,38,42)(H,39,44)(H,40,43)(H4,35,36,37)/t23?,24-,25-/m0/s1.

What are the key properties of N-[(1S)-2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]-2-[(4-carbamimidoylphenyl)methyl]-N'-phenylpropanediamide?

N-[(1S)-2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]-2-[(4-carbamimidoylphenyl)methyl]-N'-phenylpropanediamide has a molecular weight of 599.70 g/mol, XLogP of 0.65, 15 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]-2-[(4-carbamimidoylphenyl)methyl]-N'-phenylpropanediamide is sourced from PubChem (CID 23519912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).