N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carboxamide

C29H34F2N4O4 — CID 11203516

About N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carboxamide

N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 11203516) has the molecular formula C29H34F2N4O4 and a molecular weight of 540.61 g/mol. Its IUPAC name is N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 11203516
• Molecular Formula: C29H34F2N4O4
• Molecular Weight: 540.61 g/mol
• Exact Mass: 540.25
• IUPAC Name: N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carboxamide
• SMILES: O=C(N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@@H]1NCCN(Cc2ccccc2)C1=O)C1CC(=O)N(CC2CC2)C1
• InChI: InChI=1S/C29H34F2N4O4/c30-22-10-20(11-23(31)14-22)12-24(33-28(38)21-13-25(36)35(17-21)16-19-6-7-19)27(37)26-29(39)34(9-8-32-26)15-18-4-2-1-3-5-18/h1-5,10-11,14,19,21,24,26-27,32,37H,6-9,12-13,15-17H2,(H,33,38)/t21?,24-,26-,27-/m0/s1
• InChIKey: YQIIMRFZVGRICH-RUZOEWKHSA-N
• XLogP: 1.61
• TPSA: 101.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.61
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carboxamide?

The IUPAC name of N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carboxamide (CID 11203516) is N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carboxamide?

The canonical SMILES for N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carboxamide is O=C(N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@@H]1NCCN(Cc2ccccc2)C1=O)C1CC(=O)N(CC2CC2)C1.

What is the InChIKey of N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carboxamide?

The InChIKey is YQIIMRFZVGRICH-RUZOEWKHSA-N. The full InChI is InChI=1S/C29H34F2N4O4/c30-22-10-20(11-23(31)14-22)12-24(33-28(38)21-13-25(36)35(17-21)16-19-6-7-19)27(37)26-29(39)34(9-8-32-26)15-18-4-2-1-3-5-18/h1-5,10-11,14,19,21,24,26-27,32,37H,6-9,12-13,15-17H2,(H,33,38)/t21?,24-,26-,27-/m0/s1.

What are the key properties of N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carboxamide?

N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 540.61 g/mol, XLogP of 1.61, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 11203516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).