(2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-2-[4-(3-methyl-2-oxoimidazolidin-1-yl)cyclohexyl]-4-oxobutanamide

C20H33F2N5O3 — CID 11704647

IUPAC(2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-2-[4-(3-methyl-2-oxoimidazolidin-1-yl)cyclohexyl]-4-oxobutanamide
SMILESCN(C)C(=O)[C@@H](C1CCC(N2CCN(C)C2=O)CC1)[C@H](N)C(=O)N1CCC(F)(F)C1
InChIInChI=1S/C20H33F2N5O3/c1-24(2)17(28)15(16(23)18(29)26-9-8-20(21,22)12-26)13-4-6-14(7-5-13)27-11-10-25(3)19(27)30/h13-16H,4-12,23H2,1-3H3/t13?,14?,15-,16-/m0/s1
InChIKeyRVRAUGUUTPXOKC-CKUJCDMFSA-N
MW429.51 g/mol
LogP0.81
Rot. Bonds5

About (2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-2-[4-(3-methyl-2-oxoimidazolidin-1-yl)cyclohexyl]-4-oxobutanamide

(2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-2-[4-(3-methyl-2-oxoimidazolidin-1-yl)cyclohexyl]-4-oxobutanamide (PubChem CID 11704647) has the molecular formula C20H33F2N5O3 and a molecular weight of 429.51 g/mol. Its IUPAC name is (2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-2-[4-(3-methyl-2-oxoimidazolidin-1-yl)cyclohexyl]-4-oxobutanamide.

Molecular Properties

Compound Name(2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-2-[4-(3-methyl-2-oxoimidazolidin-1-yl)cyclohexyl]-4-oxobutanamide
PubChem CID11704647
Molecular FormulaC20H33F2N5O3
Molecular Weight429.51 g/mol
Exact Mass429.26
IUPAC Name(2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-2-[4-(3-methyl-2-oxoimidazolidin-1-yl)cyclohexyl]-4-oxobutanamide
SMILESCN(C)C(=O)[C@@H](C1CCC(N2CCN(C)C2=O)CC1)[C@H](N)C(=O)N1CCC(F)(F)C1
InChIInChI=1S/C20H33F2N5O3/c1-24(2)17(28)15(16(23)18(29)26-9-8-20(21,22)12-26)13-4-6-14(7-5-13)27-11-10-25(3)19(27)30/h13-16H,4-12,23H2,1-3H3/t13?,14?,15-,16-/m0/s1
InChIKeyRVRAUGUUTPXOKC-CKUJCDMFSA-N
XLogP0.81
TPSA90.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-2-[4-(3-methyl-2-oxoimidazolidin-1-yl)cyclohexyl]-4-oxobutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-2-[4-(3-methyl-2-oxoimidazolidin-1-yl)cyclohexyl]-4-oxobutanamide?
The IUPAC name of (2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-2-[4-(3-methyl-2-oxoimidazolidin-1-yl)cyclohexyl]-4-oxobutanamide (CID 11704647) is (2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-2-[4-(3-methyl-2-oxoimidazolidin-1-yl)cyclohexyl]-4-oxobutanamide.
What is the SMILES notation for (2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-2-[4-(3-methyl-2-oxoimidazolidin-1-yl)cyclohexyl]-4-oxobutanamide?
The canonical SMILES for (2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-2-[4-(3-methyl-2-oxoimidazolidin-1-yl)cyclohexyl]-4-oxobutanamide is CN(C)C(=O)[C@@H](C1CCC(N2CCN(C)C2=O)CC1)[C@H](N)C(=O)N1CCC(F)(F)C1.
What is the InChIKey of (2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-2-[4-(3-methyl-2-oxoimidazolidin-1-yl)cyclohexyl]-4-oxobutanamide?
The InChIKey is RVRAUGUUTPXOKC-CKUJCDMFSA-N. The full InChI is InChI=1S/C20H33F2N5O3/c1-24(2)17(28)15(16(23)18(29)26-9-8-20(21,22)12-26)13-4-6-14(7-5-13)27-11-10-25(3)19(27)30/h13-16H,4-12,23H2,1-3H3/t13?,14?,15-,16-/m0/s1.
What are the key properties of (2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-2-[4-(3-methyl-2-oxoimidazolidin-1-yl)cyclohexyl]-4-oxobutanamide?
(2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-2-[4-(3-methyl-2-oxoimidazolidin-1-yl)cyclohexyl]-4-oxobutanamide has a molecular weight of 429.51 g/mol, XLogP of 0.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-2-[4-(3-methyl-2-oxoimidazolidin-1-yl)cyclohexyl]-4-oxobutanamide is sourced from PubChem (CID 11704647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).