(2S)-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)-N-naphthalen-2-ylpentanamide

C28H35N7O3 — CID 54435355

About (2S)-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)-N-naphthalen-2-ylpentanamide

(2S)-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)-N-naphthalen-2-ylpentanamide (PubChem CID 54435355) has the molecular formula C28H35N7O3 and a molecular weight of 517.63 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)-N-naphthalen-2-ylpentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)-N-naphthalen-2-ylpentanamide
• PubChem CID: 54435355
• Molecular Formula: C28H35N7O3
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.28
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)-N-naphthalen-2-ylpentanamide
• SMILES: C[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)Nc1ccc2ccccc2c1
• InChI: InChI=1S/C28H35N7O3/c1-18(29)25(36)35-24(16-19-8-3-2-4-9-19)27(38)34-23(12-7-15-32-28(30)31)26(37)33-22-14-13-20-10-5-6-11-21(20)17-22/h2-6,8-11,13-14,17-18,23-24H,7,12,15-16,29H2,1H3,(H,33,37)(H,34,38)(H,35,36)(H4,30,31,32)/t18-,23+,24+/m1/s1
• InChIKey: WKINLEQCTJRJPI-DKLXNKCPSA-N
• XLogP: 1.39
• TPSA: 177.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	6
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-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)-N-naphthalen-2-ylpentanamide?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)-N-naphthalen-2-ylpentanamide (CID 54435355) is (2S)-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)-N-naphthalen-2-ylpentanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)-N-naphthalen-2-ylpentanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)-N-naphthalen-2-ylpentanamide is C[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)Nc1ccc2ccccc2c1.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)-N-naphthalen-2-ylpentanamide?

The InChIKey is WKINLEQCTJRJPI-DKLXNKCPSA-N. The full InChI is InChI=1S/C28H35N7O3/c1-18(29)25(36)35-24(16-19-8-3-2-4-9-19)27(38)34-23(12-7-15-32-28(30)31)26(37)33-22-14-13-20-10-5-6-11-21(20)17-22/h2-6,8-11,13-14,17-18,23-24H,7,12,15-16,29H2,1H3,(H,33,37)(H,34,38)(H,35,36)(H4,30,31,32)/t18-,23+,24+/m1/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)-N-naphthalen-2-ylpentanamide?

(2S)-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)-N-naphthalen-2-ylpentanamide has a molecular weight of 517.63 g/mol, XLogP of 1.39, 12 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)-N-naphthalen-2-ylpentanamide is sourced from PubChem (CID 54435355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).