(2S)-2-[[[(2R)-2-aminobutanoyl]amino]carbamoylamino]-N-[(2S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-(4-phenylphenyl)propanamide

C29H33FN6O4 — CID 69142403

About (2S)-2-[[[(2R)-2-aminobutanoyl]amino]carbamoylamino]-N-[(2S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-(4-phenylphenyl)propanamide

(2S)-2-[[[(2R)-2-aminobutanoyl]amino]carbamoylamino]-N-[(2S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-(4-phenylphenyl)propanamide (PubChem CID 69142403) has the molecular formula C29H33FN6O4 and a molecular weight of 548.62 g/mol. Its IUPAC name is (2S)-2-[[[(2R)-2-aminobutanoyl]amino]carbamoylamino]-N-[(2S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-(4-phenylphenyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[[(2R)-2-aminobutanoyl]amino]carbamoylamino]-N-[(2S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-(4-phenylphenyl)propanamide
• PubChem CID: 69142403
• Molecular Formula: C29H33FN6O4
• Molecular Weight: 548.62 g/mol
• Exact Mass: 548.25
• IUPAC Name: (2S)-2-[[[(2R)-2-aminobutanoyl]amino]carbamoylamino]-N-[(2S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-(4-phenylphenyl)propanamide
• SMILES: CC[C@@H](N)C(=O)NNC(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1cccc(F)c1)C(N)=O
• InChI: InChI=1S/C29H33FN6O4/c1-2-23(31)27(38)35-36-29(40)34-25(16-18-11-13-21(14-12-18)20-8-4-3-5-9-20)28(39)33-24(26(32)37)17-19-7-6-10-22(30)15-19/h3-15,23-25H,2,16-17,31H2,1H3,(H2,32,37)(H,33,39)(H,35,38)(H2,34,36,40)/t23-,24+,25+/m1/s1
• InChIKey: FLHFZKMPYCYWOP-DSITVLBTSA-N
• XLogP: 1.68
• TPSA: 168.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.62
LogP ≤ 5	1.68
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-[[[(2R)-2-aminobutanoyl]amino]carbamoylamino]-N-[(2S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-(4-phenylphenyl)propanamide?

The IUPAC name of (2S)-2-[[[(2R)-2-aminobutanoyl]amino]carbamoylamino]-N-[(2S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-(4-phenylphenyl)propanamide (CID 69142403) is (2S)-2-[[[(2R)-2-aminobutanoyl]amino]carbamoylamino]-N-[(2S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-(4-phenylphenyl)propanamide.

What is the SMILES notation for (2S)-2-[[[(2R)-2-aminobutanoyl]amino]carbamoylamino]-N-[(2S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-(4-phenylphenyl)propanamide?

The canonical SMILES for (2S)-2-[[[(2R)-2-aminobutanoyl]amino]carbamoylamino]-N-[(2S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-(4-phenylphenyl)propanamide is CC[C@@H](N)C(=O)NNC(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1cccc(F)c1)C(N)=O.

What is the InChIKey of (2S)-2-[[[(2R)-2-aminobutanoyl]amino]carbamoylamino]-N-[(2S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-(4-phenylphenyl)propanamide?

The InChIKey is FLHFZKMPYCYWOP-DSITVLBTSA-N. The full InChI is InChI=1S/C29H33FN6O4/c1-2-23(31)27(38)35-36-29(40)34-25(16-18-11-13-21(14-12-18)20-8-4-3-5-9-20)28(39)33-24(26(32)37)17-19-7-6-10-22(30)15-19/h3-15,23-25H,2,16-17,31H2,1H3,(H2,32,37)(H,33,39)(H,35,38)(H2,34,36,40)/t23-,24+,25+/m1/s1.

What are the key properties of (2S)-2-[[[(2R)-2-aminobutanoyl]amino]carbamoylamino]-N-[(2S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-(4-phenylphenyl)propanamide?

(2S)-2-[[[(2R)-2-aminobutanoyl]amino]carbamoylamino]-N-[(2S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-(4-phenylphenyl)propanamide has a molecular weight of 548.62 g/mol, XLogP of 1.68, 11 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[[(2R)-2-aminobutanoyl]amino]carbamoylamino]-N-[(2S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-(4-phenylphenyl)propanamide is sourced from PubChem (CID 69142403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).