(2S)-2-[[(2S)-2-[[[(2R)-2-aminobutanoyl]amino]carbamoylamino]-3-naphthalen-2-ylpropanoyl]amino]-3-(3-fluorophenyl)propanamide

C27H31FN6O4 — CID 69141461

About (2S)-2-[[(2S)-2-[[[(2R)-2-aminobutanoyl]amino]carbamoylamino]-3-naphthalen-2-ylpropanoyl]amino]-3-(3-fluorophenyl)propanamide

(2S)-2-[[(2S)-2-[[[(2R)-2-aminobutanoyl]amino]carbamoylamino]-3-naphthalen-2-ylpropanoyl]amino]-3-(3-fluorophenyl)propanamide (PubChem CID 69141461) has the molecular formula C27H31FN6O4 and a molecular weight of 522.58 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[[(2R)-2-aminobutanoyl]amino]carbamoylamino]-3-naphthalen-2-ylpropanoyl]amino]-3-(3-fluorophenyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[[(2R)-2-aminobutanoyl]amino]carbamoylamino]-3-naphthalen-2-ylpropanoyl]amino]-3-(3-fluorophenyl)propanamide
• PubChem CID: 69141461
• Molecular Formula: C27H31FN6O4
• Molecular Weight: 522.58 g/mol
• Exact Mass: 522.24
• IUPAC Name: (2S)-2-[[(2S)-2-[[[(2R)-2-aminobutanoyl]amino]carbamoylamino]-3-naphthalen-2-ylpropanoyl]amino]-3-(3-fluorophenyl)propanamide
• SMILES: CC[C@@H](N)C(=O)NNC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1cccc(F)c1)C(N)=O
• InChI: InChI=1S/C27H31FN6O4/c1-2-21(29)25(36)33-34-27(38)32-23(15-17-10-11-18-7-3-4-8-19(18)12-17)26(37)31-22(24(30)35)14-16-6-5-9-20(28)13-16/h3-13,21-23H,2,14-15,29H2,1H3,(H2,30,35)(H,31,37)(H,33,36)(H2,32,34,38)/t21-,22+,23+/m1/s1
• InChIKey: OQQQQWHNCBEIGE-VJBWXMMDSA-N
• XLogP: 1.17
• TPSA: 168.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.58
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[[(2R)-2-aminobutanoyl]amino]carbamoylamino]-3-naphthalen-2-ylpropanoyl]amino]-3-(3-fluorophenyl)propanamide?

The IUPAC name of (2S)-2-[[(2S)-2-[[[(2R)-2-aminobutanoyl]amino]carbamoylamino]-3-naphthalen-2-ylpropanoyl]amino]-3-(3-fluorophenyl)propanamide (CID 69141461) is (2S)-2-[[(2S)-2-[[[(2R)-2-aminobutanoyl]amino]carbamoylamino]-3-naphthalen-2-ylpropanoyl]amino]-3-(3-fluorophenyl)propanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[[(2R)-2-aminobutanoyl]amino]carbamoylamino]-3-naphthalen-2-ylpropanoyl]amino]-3-(3-fluorophenyl)propanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[[[(2R)-2-aminobutanoyl]amino]carbamoylamino]-3-naphthalen-2-ylpropanoyl]amino]-3-(3-fluorophenyl)propanamide is CC[C@@H](N)C(=O)NNC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1cccc(F)c1)C(N)=O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[[(2R)-2-aminobutanoyl]amino]carbamoylamino]-3-naphthalen-2-ylpropanoyl]amino]-3-(3-fluorophenyl)propanamide?

The InChIKey is OQQQQWHNCBEIGE-VJBWXMMDSA-N. The full InChI is InChI=1S/C27H31FN6O4/c1-2-21(29)25(36)33-34-27(38)32-23(15-17-10-11-18-7-3-4-8-19(18)12-17)26(37)31-22(24(30)35)14-16-6-5-9-20(28)13-16/h3-13,21-23H,2,14-15,29H2,1H3,(H2,30,35)(H,31,37)(H,33,36)(H2,32,34,38)/t21-,22+,23+/m1/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[[(2R)-2-aminobutanoyl]amino]carbamoylamino]-3-naphthalen-2-ylpropanoyl]amino]-3-(3-fluorophenyl)propanamide?

(2S)-2-[[(2S)-2-[[[(2R)-2-aminobutanoyl]amino]carbamoylamino]-3-naphthalen-2-ylpropanoyl]amino]-3-(3-fluorophenyl)propanamide has a molecular weight of 522.58 g/mol, XLogP of 1.17, 10 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-aminobutanoyl]amino]carbamoylamino]-3-naphthalen-2-ylpropanoyl]amino]-3-(3-fluorophenyl)propanamide is sourced from PubChem (CID 69141461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).