(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-N-[(1E,2S)-1-(carbamoylhydrazinylidene)-5-(diaminomethylideneamino)pentan-2-yl]-4-methylpentanamide

C24H39N9O4 — CID 10006801

About (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-N-[(1E,2S)-1-(carbamoylhydrazinylidene)-5-(diaminomethylideneamino)pentan-2-yl]-4-methylpentanamide

(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-N-[(1E,2S)-1-(carbamoylhydrazinylidene)-5-(diaminomethylideneamino)pentan-2-yl]-4-methylpentanamide (PubChem CID 10006801) has the molecular formula C24H39N9O4 and a molecular weight of 517.64 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-N-[(1E,2S)-1-(carbamoylhydrazinylidene)-5-(diaminomethylideneamino)pentan-2-yl]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-N-[(1E,2S)-1-(carbamoylhydrazinylidene)-5-(diaminomethylideneamino)pentan-2-yl]-4-methylpentanamide
• PubChem CID: 10006801
• Molecular Formula: C24H39N9O4
• Molecular Weight: 517.64 g/mol
• Exact Mass: 517.31
• IUPAC Name: (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-N-[(1E,2S)-1-(carbamoylhydrazinylidene)-5-(diaminomethylideneamino)pentan-2-yl]-4-methylpentanamide
• SMILES: CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=N/NC(N)=O)CCCN=C(N)N
• InChI: InChI=1S/C24H39N9O4/c1-15(2)12-19(32-22(36)20(30-16(3)34)13-17-8-5-4-6-9-17)21(35)31-18(14-29-33-24(27)37)10-7-11-28-23(25)26/h4-6,8-9,14-15,18-20H,7,10-13H2,1-3H3,(H,30,34)(H,31,35)(H,32,36)(H4,25,26,28)(H3,27,33,37)/b29-14+/t18-,19-,20-/m0/s1
• InChIKey: GQQGSXMQHMAWFI-CSZUWZBXSA-N
• XLogP: -0.54
• TPSA: 219.18 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.64
LogP ≤ 5	-0.54
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-N-[(1E,2S)-1-(carbamoylhydrazinylidene)-5-(diaminomethylideneamino)pentan-2-yl]-4-methylpentanamide?

The IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-N-[(1E,2S)-1-(carbamoylhydrazinylidene)-5-(diaminomethylideneamino)pentan-2-yl]-4-methylpentanamide (CID 10006801) is (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-N-[(1E,2S)-1-(carbamoylhydrazinylidene)-5-(diaminomethylideneamino)pentan-2-yl]-4-methylpentanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-N-[(1E,2S)-1-(carbamoylhydrazinylidene)-5-(diaminomethylideneamino)pentan-2-yl]-4-methylpentanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-N-[(1E,2S)-1-(carbamoylhydrazinylidene)-5-(diaminomethylideneamino)pentan-2-yl]-4-methylpentanamide is CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=N/NC(N)=O)CCCN=C(N)N.

What is the InChIKey of (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-N-[(1E,2S)-1-(carbamoylhydrazinylidene)-5-(diaminomethylideneamino)pentan-2-yl]-4-methylpentanamide?

The InChIKey is GQQGSXMQHMAWFI-CSZUWZBXSA-N. The full InChI is InChI=1S/C24H39N9O4/c1-15(2)12-19(32-22(36)20(30-16(3)34)13-17-8-5-4-6-9-17)21(35)31-18(14-29-33-24(27)37)10-7-11-28-23(25)26/h4-6,8-9,14-15,18-20H,7,10-13H2,1-3H3,(H,30,34)(H,31,35)(H,32,36)(H4,25,26,28)(H3,27,33,37)/b29-14+/t18-,19-,20-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-N-[(1E,2S)-1-(carbamoylhydrazinylidene)-5-(diaminomethylideneamino)pentan-2-yl]-4-methylpentanamide?

(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-N-[(1E,2S)-1-(carbamoylhydrazinylidene)-5-(diaminomethylideneamino)pentan-2-yl]-4-methylpentanamide has a molecular weight of 517.64 g/mol, XLogP of -0.54, 15 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-N-[(1E,2S)-1-(carbamoylhydrazinylidene)-5-(diaminomethylideneamino)pentan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 10006801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).