(2S,3S)-N-[(2S)-1-[[(2S)-5-amino-1,5-dioxo-1-(2-phenylhydrazinyl)pentan-2-yl]amino]-1-oxopropan-2-yl]-2-[3-(4-fluorophenyl)propanoylamino]-3-methylpentanamide

C29H39FN6O5 — CID 46879215

About (2S,3S)-N-[(2S)-1-[[(2S)-5-amino-1,5-dioxo-1-(2-phenylhydrazinyl)pentan-2-yl]amino]-1-oxopropan-2-yl]-2-[3-(4-fluorophenyl)propanoylamino]-3-methylpentanamide

(2S,3S)-N-[(2S)-1-[[(2S)-5-amino-1,5-dioxo-1-(2-phenylhydrazinyl)pentan-2-yl]amino]-1-oxopropan-2-yl]-2-[3-(4-fluorophenyl)propanoylamino]-3-methylpentanamide (PubChem CID 46879215) has the molecular formula C29H39FN6O5 and a molecular weight of 570.67 g/mol. Its IUPAC name is (2S,3S)-N-[(2S)-1-[[(2S)-5-amino-1,5-dioxo-1-(2-phenylhydrazinyl)pentan-2-yl]amino]-1-oxopropan-2-yl]-2-[3-(4-fluorophenyl)propanoylamino]-3-methylpentanamide.

Molecular Properties

• Compound Name: (2S,3S)-N-[(2S)-1-[[(2S)-5-amino-1,5-dioxo-1-(2-phenylhydrazinyl)pentan-2-yl]amino]-1-oxopropan-2-yl]-2-[3-(4-fluorophenyl)propanoylamino]-3-methylpentanamide
• PubChem CID: 46879215
• Molecular Formula: C29H39FN6O5
• Molecular Weight: 570.67 g/mol
• Exact Mass: 570.30
• IUPAC Name: (2S,3S)-N-[(2S)-1-[[(2S)-5-amino-1,5-dioxo-1-(2-phenylhydrazinyl)pentan-2-yl]amino]-1-oxopropan-2-yl]-2-[3-(4-fluorophenyl)propanoylamino]-3-methylpentanamide
• SMILES: CC[C@H](C)[C@H](NC(=O)CCc1ccc(F)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)NNc1ccccc1
• InChI: InChI=1S/C29H39FN6O5/c1-4-18(2)26(34-25(38)17-12-20-10-13-21(30)14-11-20)29(41)32-19(3)27(39)33-23(15-16-24(31)37)28(40)36-35-22-8-6-5-7-9-22/h5-11,13-14,18-19,23,26,35H,4,12,15-17H2,1-3H3,(H2,31,37)(H,32,41)(H,33,39)(H,34,38)(H,36,40)/t18-,19-,23-,26-/m0/s1
• InChIKey: GERVJOPYWJBJGV-IFXKSHNJSA-N
• XLogP: 1.69
• TPSA: 171.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.67
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(2S)-1-[[(2S)-5-amino-1,5-dioxo-1-(2-phenylhydrazinyl)pentan-2-yl]amino]-1-oxopropan-2-yl]-2-[3-(4-fluorophenyl)propanoylamino]-3-methylpentanamide?

The IUPAC name of (2S,3S)-N-[(2S)-1-[[(2S)-5-amino-1,5-dioxo-1-(2-phenylhydrazinyl)pentan-2-yl]amino]-1-oxopropan-2-yl]-2-[3-(4-fluorophenyl)propanoylamino]-3-methylpentanamide (CID 46879215) is (2S,3S)-N-[(2S)-1-[[(2S)-5-amino-1,5-dioxo-1-(2-phenylhydrazinyl)pentan-2-yl]amino]-1-oxopropan-2-yl]-2-[3-(4-fluorophenyl)propanoylamino]-3-methylpentanamide.

What is the SMILES notation for (2S,3S)-N-[(2S)-1-[[(2S)-5-amino-1,5-dioxo-1-(2-phenylhydrazinyl)pentan-2-yl]amino]-1-oxopropan-2-yl]-2-[3-(4-fluorophenyl)propanoylamino]-3-methylpentanamide?

The canonical SMILES for (2S,3S)-N-[(2S)-1-[[(2S)-5-amino-1,5-dioxo-1-(2-phenylhydrazinyl)pentan-2-yl]amino]-1-oxopropan-2-yl]-2-[3-(4-fluorophenyl)propanoylamino]-3-methylpentanamide is CC[C@H](C)[C@H](NC(=O)CCc1ccc(F)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)NNc1ccccc1.

What is the InChIKey of (2S,3S)-N-[(2S)-1-[[(2S)-5-amino-1,5-dioxo-1-(2-phenylhydrazinyl)pentan-2-yl]amino]-1-oxopropan-2-yl]-2-[3-(4-fluorophenyl)propanoylamino]-3-methylpentanamide?

The InChIKey is GERVJOPYWJBJGV-IFXKSHNJSA-N. The full InChI is InChI=1S/C29H39FN6O5/c1-4-18(2)26(34-25(38)17-12-20-10-13-21(30)14-11-20)29(41)32-19(3)27(39)33-23(15-16-24(31)37)28(40)36-35-22-8-6-5-7-9-22/h5-11,13-14,18-19,23,26,35H,4,12,15-17H2,1-3H3,(H2,31,37)(H,32,41)(H,33,39)(H,34,38)(H,36,40)/t18-,19-,23-,26-/m0/s1.

What are the key properties of (2S,3S)-N-[(2S)-1-[[(2S)-5-amino-1,5-dioxo-1-(2-phenylhydrazinyl)pentan-2-yl]amino]-1-oxopropan-2-yl]-2-[3-(4-fluorophenyl)propanoylamino]-3-methylpentanamide?

(2S,3S)-N-[(2S)-1-[[(2S)-5-amino-1,5-dioxo-1-(2-phenylhydrazinyl)pentan-2-yl]amino]-1-oxopropan-2-yl]-2-[3-(4-fluorophenyl)propanoylamino]-3-methylpentanamide has a molecular weight of 570.67 g/mol, XLogP of 1.69, 16 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-N-[(2S)-1-[[(2S)-5-amino-1,5-dioxo-1-(2-phenylhydrazinyl)pentan-2-yl]amino]-1-oxopropan-2-yl]-2-[3-(4-fluorophenyl)propanoylamino]-3-methylpentanamide is sourced from PubChem (CID 46879215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).