(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2-oxochromen-3-yl)methyl]pentanamide

C25H30N6O4 — CID 54076566

About (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2-oxochromen-3-yl)methyl]pentanamide

(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2-oxochromen-3-yl)methyl]pentanamide (PubChem CID 54076566) has the molecular formula C25H30N6O4 and a molecular weight of 478.55 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2-oxochromen-3-yl)methyl]pentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2-oxochromen-3-yl)methyl]pentanamide
• PubChem CID: 54076566
• Molecular Formula: C25H30N6O4
• Molecular Weight: 478.55 g/mol
• Exact Mass: 478.23
• IUPAC Name: (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2-oxochromen-3-yl)methyl]pentanamide
• SMILES: NC(N)=NCCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCc1cc2ccccc2oc1=O
• InChI: InChI=1S/C25H30N6O4/c26-19(13-16-7-2-1-3-8-16)22(32)31-20(10-6-12-29-25(27)28)23(33)30-15-18-14-17-9-4-5-11-21(17)35-24(18)34/h1-5,7-9,11,14,19-20H,6,10,12-13,15,26H2,(H,30,33)(H,31,32)(H4,27,28,29)/t19-,20-/m0/s1
• InChIKey: MKCSVKYKNLKCGY-PMACEKPBSA-N
• XLogP: 0.52
• TPSA: 178.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.55
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', '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-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2-oxochromen-3-yl)methyl]pentanamide?

The IUPAC name of (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2-oxochromen-3-yl)methyl]pentanamide (CID 54076566) is (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2-oxochromen-3-yl)methyl]pentanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2-oxochromen-3-yl)methyl]pentanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2-oxochromen-3-yl)methyl]pentanamide is NC(N)=NCCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCc1cc2ccccc2oc1=O.

What is the InChIKey of (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2-oxochromen-3-yl)methyl]pentanamide?

The InChIKey is MKCSVKYKNLKCGY-PMACEKPBSA-N. The full InChI is InChI=1S/C25H30N6O4/c26-19(13-16-7-2-1-3-8-16)22(32)31-20(10-6-12-29-25(27)28)23(33)30-15-18-14-17-9-4-5-11-21(17)35-24(18)34/h1-5,7-9,11,14,19-20H,6,10,12-13,15,26H2,(H,30,33)(H,31,32)(H4,27,28,29)/t19-,20-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2-oxochromen-3-yl)methyl]pentanamide?

(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2-oxochromen-3-yl)methyl]pentanamide has a molecular weight of 478.55 g/mol, XLogP of 0.52, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2-oxochromen-3-yl)methyl]pentanamide is sourced from PubChem (CID 54076566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).