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

C23H38N10O4 — CID 23519934

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

N-[(2S)-5-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-2-[(4-carbamimidoylphenyl)methyl]-N'-methylpropanediamide (PubChem CID 23519934) has the molecular formula C23H38N10O4 and a molecular weight of 518.62 g/mol. Its IUPAC name is N-[(2S)-5-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-2-[(4-carbamimidoylphenyl)methyl]-N'-methylpropanediamide.

Molecular Properties

• Compound Name: N-[(2S)-5-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-2-[(4-carbamimidoylphenyl)methyl]-N'-methylpropanediamide
• PubChem CID: 23519934
• Molecular Formula: C23H38N10O4
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.31
• IUPAC Name: N-[(2S)-5-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-2-[(4-carbamimidoylphenyl)methyl]-N'-methylpropanediamide
• SMILES: [H]/N=C(\N)c1ccc(CC(C(=O)NC)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)cc1
• InChI: InChI=1S/C23H38N10O4/c1-30-20(35)15(12-13-6-8-14(9-7-13)18(25)26)21(36)33-17(4-2-10-24)22(37)32-16(19(27)34)5-3-11-31-23(28)29/h6-9,15-17H,2-5,10-12,24H2,1H3,(H3,25,26)(H2,27,34)(H,30,35)(H,32,37)(H,33,36)(H4,28,29,31)/t15?,16-,17-/m0/s1
• InChIKey: VRIFBVNRTAMHOB-BSOSBYQFSA-N
• XLogP: -2.88
• TPSA: 270.68 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	-2.88
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	7

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-[(2S)-5-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-2-[(4-carbamimidoylphenyl)methyl]-N'-methylpropanediamide?

The IUPAC name of N-[(2S)-5-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-2-[(4-carbamimidoylphenyl)methyl]-N'-methylpropanediamide (CID 23519934) is N-[(2S)-5-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-2-[(4-carbamimidoylphenyl)methyl]-N'-methylpropanediamide.

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

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

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

The InChIKey is VRIFBVNRTAMHOB-BSOSBYQFSA-N. The full InChI is InChI=1S/C23H38N10O4/c1-30-20(35)15(12-13-6-8-14(9-7-13)18(25)26)21(36)33-17(4-2-10-24)22(37)32-16(19(27)34)5-3-11-31-23(28)29/h6-9,15-17H,2-5,10-12,24H2,1H3,(H3,25,26)(H2,27,34)(H,30,35)(H,32,37)(H,33,36)(H4,28,29,31)/t15?,16-,17-/m0/s1.

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

N-[(2S)-5-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-2-[(4-carbamimidoylphenyl)methyl]-N'-methylpropanediamide has a molecular weight of 518.62 g/mol, XLogP of -2.88, 16 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-5-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-2-[(4-carbamimidoylphenyl)methyl]-N'-methylpropanediamide is sourced from PubChem (CID 23519934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).