N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-3-ethyl-2-oxo-1-propylimidazolidine-4-carboxamide

C29H37F2N5O4 — CID 44586494

IUPACN-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-3-ethyl-2-oxo-1-propylimidazolidine-4-carboxamide
SMILESCCCN1CC(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(O)[C@@H]2NCCN(Cc3ccccc3)C2=O)N(CC)C1=O
InChIInChI=1S/C29H37F2N5O4/c1-3-11-35-18-24(36(4-2)29(35)40)27(38)33-23(15-20-13-21(30)16-22(31)14-20)26(37)25-28(39)34(12-10-32-25)17-19-8-6-5-7-9-19/h5-9,13-14,16,23-26,32,37H,3-4,10-12,15,17-18H2,1-2H3,(H,33,38)/t23-,24?,25-,26?/m0/s1
InChIKeyWAJCBEINSSNAMN-PPXHYYOASA-N
MW557.64 g/mol
LogP1.89
Rot. Bonds11

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

N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-3-ethyl-2-oxo-1-propylimidazolidine-4-carboxamide (PubChem CID 44586494) has the molecular formula C29H37F2N5O4 and a molecular weight of 557.64 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]-3-ethyl-2-oxo-1-propylimidazolidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-3-ethyl-2-oxo-1-propylimidazolidine-4-carboxamide
PubChem CID44586494
Molecular FormulaC29H37F2N5O4
Molecular Weight557.64 g/mol
Exact Mass557.28
IUPAC NameN-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-3-ethyl-2-oxo-1-propylimidazolidine-4-carboxamide
SMILESCCCN1CC(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(O)[C@@H]2NCCN(Cc3ccccc3)C2=O)N(CC)C1=O
InChIInChI=1S/C29H37F2N5O4/c1-3-11-35-18-24(36(4-2)29(35)40)27(38)33-23(15-20-13-21(30)16-22(31)14-20)26(37)25-28(39)34(12-10-32-25)17-19-8-6-5-7-9-19/h5-9,13-14,16,23-26,32,37H,3-4,10-12,15,17-18H2,1-2H3,(H,33,38)/t23-,24?,25-,26?/m0/s1
InChIKeyWAJCBEINSSNAMN-PPXHYYOASA-N
XLogP1.89
TPSA105.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.64
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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]-3-ethyl-2-oxo-1-propylimidazolidine-4-carboxamide?
The IUPAC name of N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-3-ethyl-2-oxo-1-propylimidazolidine-4-carboxamide (CID 44586494) is N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-3-ethyl-2-oxo-1-propylimidazolidine-4-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]-3-ethyl-2-oxo-1-propylimidazolidine-4-carboxamide?
The canonical SMILES for N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-3-ethyl-2-oxo-1-propylimidazolidine-4-carboxamide is CCCN1CC(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(O)[C@@H]2NCCN(Cc3ccccc3)C2=O)N(CC)C1=O.
What is the InChIKey of N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-3-ethyl-2-oxo-1-propylimidazolidine-4-carboxamide?
The InChIKey is WAJCBEINSSNAMN-PPXHYYOASA-N. The full InChI is InChI=1S/C29H37F2N5O4/c1-3-11-35-18-24(36(4-2)29(35)40)27(38)33-23(15-20-13-21(30)16-22(31)14-20)26(37)25-28(39)34(12-10-32-25)17-19-8-6-5-7-9-19/h5-9,13-14,16,23-26,32,37H,3-4,10-12,15,17-18H2,1-2H3,(H,33,38)/t23-,24?,25-,26?/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]-3-ethyl-2-oxo-1-propylimidazolidine-4-carboxamide?
N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-3-ethyl-2-oxo-1-propylimidazolidine-4-carboxamide has a molecular weight of 557.64 g/mol, XLogP of 1.89, 11 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]-3-ethyl-2-oxo-1-propylimidazolidine-4-carboxamide is sourced from PubChem (CID 44586494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).