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

C30H39F2N5O4 — CID 44586495

IUPACN-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-2-oxo-3-propan-2-yl-1-propylimidazolidine-4-carboxamide
SMILESCCCN1CC(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(O)[C@@H]2NCCN(Cc3ccccc3)C2=O)N(C(C)C)C1=O
InChIInChI=1S/C30H39F2N5O4/c1-4-11-36-18-25(37(19(2)3)30(36)41)28(39)34-24(15-21-13-22(31)16-23(32)14-21)27(38)26-29(40)35(12-10-33-26)17-20-8-6-5-7-9-20/h5-9,13-14,16,19,24-27,33,38H,4,10-12,15,17-18H2,1-3H3,(H,34,39)/t24-,25?,26-,27?/m0/s1
InChIKeyIMUGWQKSXKEHDO-JRJAHHBKSA-N
MW571.67 g/mol
LogP2.28
Rot. Bonds11

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

N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-2-oxo-3-propan-2-yl-1-propylimidazolidine-4-carboxamide (PubChem CID 44586495) has the molecular formula C30H39F2N5O4 and a molecular weight of 571.67 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]-2-oxo-3-propan-2-yl-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]-2-oxo-3-propan-2-yl-1-propylimidazolidine-4-carboxamide
PubChem CID44586495
Molecular FormulaC30H39F2N5O4
Molecular Weight571.67 g/mol
Exact Mass571.30
IUPAC NameN-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-2-oxo-3-propan-2-yl-1-propylimidazolidine-4-carboxamide
SMILESCCCN1CC(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(O)[C@@H]2NCCN(Cc3ccccc3)C2=O)N(C(C)C)C1=O
InChIInChI=1S/C30H39F2N5O4/c1-4-11-36-18-25(37(19(2)3)30(36)41)28(39)34-24(15-21-13-22(31)16-23(32)14-21)27(38)26-29(40)35(12-10-33-26)17-20-8-6-5-7-9-20/h5-9,13-14,16,19,24-27,33,38H,4,10-12,15,17-18H2,1-3H3,(H,34,39)/t24-,25?,26-,27?/m0/s1
InChIKeyIMUGWQKSXKEHDO-JRJAHHBKSA-N
XLogP2.28
TPSA105.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.67
LogP ≤ 52.28
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]-2-oxo-3-propan-2-yl-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]-2-oxo-3-propan-2-yl-1-propylimidazolidine-4-carboxamide (CID 44586495) is N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-2-oxo-3-propan-2-yl-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]-2-oxo-3-propan-2-yl-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]-2-oxo-3-propan-2-yl-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(C(C)C)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]-2-oxo-3-propan-2-yl-1-propylimidazolidine-4-carboxamide?
The InChIKey is IMUGWQKSXKEHDO-JRJAHHBKSA-N. The full InChI is InChI=1S/C30H39F2N5O4/c1-4-11-36-18-25(37(19(2)3)30(36)41)28(39)34-24(15-21-13-22(31)16-23(32)14-21)27(38)26-29(40)35(12-10-33-26)17-20-8-6-5-7-9-20/h5-9,13-14,16,19,24-27,33,38H,4,10-12,15,17-18H2,1-3H3,(H,34,39)/t24-,25?,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]-2-oxo-3-propan-2-yl-1-propylimidazolidine-4-carboxamide?
N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-2-oxo-3-propan-2-yl-1-propylimidazolidine-4-carboxamide has a molecular weight of 571.67 g/mol, XLogP of 2.28, 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]-2-oxo-3-propan-2-yl-1-propylimidazolidine-4-carboxamide is sourced from PubChem (CID 44586495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).