(2S,3S)-2-[[(2S)-2-acetamido-3-(4-carbamimidoylphenyl)propanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-3-methylpentanamide

C30H49N9O5 — CID 21056358

About (2S,3S)-2-[[(2S)-2-acetamido-3-(4-carbamimidoylphenyl)propanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-3-methylpentanamide

(2S,3S)-2-[[(2S)-2-acetamido-3-(4-carbamimidoylphenyl)propanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-3-methylpentanamide (PubChem CID 21056358) has the molecular formula C30H49N9O5 and a molecular weight of 615.78 g/mol. Its IUPAC name is (2S,3S)-2-[[(2S)-2-acetamido-3-(4-carbamimidoylphenyl)propanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-3-methylpentanamide.

Molecular Properties

• Compound Name: (2S,3S)-2-[[(2S)-2-acetamido-3-(4-carbamimidoylphenyl)propanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-3-methylpentanamide
• PubChem CID: 21056358
• Molecular Formula: C30H49N9O5
• Molecular Weight: 615.78 g/mol
• Exact Mass: 615.39
• IUPAC Name: (2S,3S)-2-[[(2S)-2-acetamido-3-(4-carbamimidoylphenyl)propanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-3-methylpentanamide
• SMILES: [H]/N=C(\N)c1ccc(C[C@H](NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C=O)CC(C)C)[C@@H](C)CC)cc1
• InChI: InChI=1S/C30H49N9O5/c1-6-18(4)25(39-28(43)24(36-19(5)41)15-20-9-11-21(12-10-20)26(31)32)29(44)38-23(8-7-13-35-30(33)34)27(42)37-22(16-40)14-17(2)3/h9-12,16-18,22-25H,6-8,13-15H2,1-5H3,(H3,31,32)(H,36,41)(H,37,42)(H,38,44)(H,39,43)(H4,33,34,35)/t18-,22-,23-,24-,25-/m0/s1
• InChIKey: HAWKABZSHPAZTM-WCJQXVFBSA-N
• XLogP: -0.18
• TPSA: 247.74 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.78
LogP ≤ 5	-0.18
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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,3S)-2-[[(2S)-2-acetamido-3-(4-carbamimidoylphenyl)propanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-3-methylpentanamide?

The IUPAC name of (2S,3S)-2-[[(2S)-2-acetamido-3-(4-carbamimidoylphenyl)propanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-3-methylpentanamide (CID 21056358) is (2S,3S)-2-[[(2S)-2-acetamido-3-(4-carbamimidoylphenyl)propanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-3-methylpentanamide.

What is the SMILES notation for (2S,3S)-2-[[(2S)-2-acetamido-3-(4-carbamimidoylphenyl)propanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-3-methylpentanamide?

The canonical SMILES for (2S,3S)-2-[[(2S)-2-acetamido-3-(4-carbamimidoylphenyl)propanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-3-methylpentanamide is [H]/N=C(\N)c1ccc(C[C@H](NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C=O)CC(C)C)[C@@H](C)CC)cc1.

What is the InChIKey of (2S,3S)-2-[[(2S)-2-acetamido-3-(4-carbamimidoylphenyl)propanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-3-methylpentanamide?

The InChIKey is HAWKABZSHPAZTM-WCJQXVFBSA-N. The full InChI is InChI=1S/C30H49N9O5/c1-6-18(4)25(39-28(43)24(36-19(5)41)15-20-9-11-21(12-10-20)26(31)32)29(44)38-23(8-7-13-35-30(33)34)27(42)37-22(16-40)14-17(2)3/h9-12,16-18,22-25H,6-8,13-15H2,1-5H3,(H3,31,32)(H,36,41)(H,37,42)(H,38,44)(H,39,43)(H4,33,34,35)/t18-,22-,23-,24-,25-/m0/s1.

What are the key properties of (2S,3S)-2-[[(2S)-2-acetamido-3-(4-carbamimidoylphenyl)propanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-3-methylpentanamide?

(2S,3S)-2-[[(2S)-2-acetamido-3-(4-carbamimidoylphenyl)propanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-3-methylpentanamide has a molecular weight of 615.78 g/mol, XLogP of -0.18, 19 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[[(2S)-2-acetamido-3-(4-carbamimidoylphenyl)propanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-3-methylpentanamide is sourced from PubChem (CID 21056358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).