(2S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[4-(2-oxopyrrolidin-1-yl)cyclohexyl]butanamide

C20H32F2N4O3 — CID 70329419

IUPAC(2S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[4-(2-oxopyrrolidin-1-yl)cyclohexyl]butanamide
SMILESCN(C)C(=O)[C@@H](C1CCC(N2CCCC2=O)CC1)C(N)C(=O)N1CCC(F)(F)C1
InChIInChI=1S/C20H32F2N4O3/c1-24(2)18(28)16(17(23)19(29)25-11-9-20(21,22)12-25)13-5-7-14(8-6-13)26-10-3-4-15(26)27/h13-14,16-17H,3-12,23H2,1-2H3/t13?,14?,16-,17?/m0/s1
InChIKeyONLZCVLOJJQHJZ-XRFBTWBJSA-N
MW414.50 g/mol
LogP1.07
Rot. Bonds5

About (2S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[4-(2-oxopyrrolidin-1-yl)cyclohexyl]butanamide

(2S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[4-(2-oxopyrrolidin-1-yl)cyclohexyl]butanamide (PubChem CID 70329419) has the molecular formula C20H32F2N4O3 and a molecular weight of 414.50 g/mol. Its IUPAC name is (2S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[4-(2-oxopyrrolidin-1-yl)cyclohexyl]butanamide.

Molecular Properties

Compound Name(2S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[4-(2-oxopyrrolidin-1-yl)cyclohexyl]butanamide
PubChem CID70329419
Molecular FormulaC20H32F2N4O3
Molecular Weight414.50 g/mol
Exact Mass414.24
IUPAC Name(2S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[4-(2-oxopyrrolidin-1-yl)cyclohexyl]butanamide
SMILESCN(C)C(=O)[C@@H](C1CCC(N2CCCC2=O)CC1)C(N)C(=O)N1CCC(F)(F)C1
InChIInChI=1S/C20H32F2N4O3/c1-24(2)18(28)16(17(23)19(29)25-11-9-20(21,22)12-25)13-5-7-14(8-6-13)26-10-3-4-15(26)27/h13-14,16-17H,3-12,23H2,1-2H3/t13?,14?,16-,17?/m0/s1
InChIKeyONLZCVLOJJQHJZ-XRFBTWBJSA-N
XLogP1.07
TPSA86.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[4-(2-oxopyrrolidin-1-yl)cyclohexyl]butanamide?
The IUPAC name of (2S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[4-(2-oxopyrrolidin-1-yl)cyclohexyl]butanamide (CID 70329419) is (2S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[4-(2-oxopyrrolidin-1-yl)cyclohexyl]butanamide.
What is the SMILES notation for (2S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[4-(2-oxopyrrolidin-1-yl)cyclohexyl]butanamide?
The canonical SMILES for (2S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[4-(2-oxopyrrolidin-1-yl)cyclohexyl]butanamide is CN(C)C(=O)[C@@H](C1CCC(N2CCCC2=O)CC1)C(N)C(=O)N1CCC(F)(F)C1.
What is the InChIKey of (2S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[4-(2-oxopyrrolidin-1-yl)cyclohexyl]butanamide?
The InChIKey is ONLZCVLOJJQHJZ-XRFBTWBJSA-N. The full InChI is InChI=1S/C20H32F2N4O3/c1-24(2)18(28)16(17(23)19(29)25-11-9-20(21,22)12-25)13-5-7-14(8-6-13)26-10-3-4-15(26)27/h13-14,16-17H,3-12,23H2,1-2H3/t13?,14?,16-,17?/m0/s1.
What are the key properties of (2S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[4-(2-oxopyrrolidin-1-yl)cyclohexyl]butanamide?
(2S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[4-(2-oxopyrrolidin-1-yl)cyclohexyl]butanamide has a molecular weight of 414.50 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[4-(2-oxopyrrolidin-1-yl)cyclohexyl]butanamide is sourced from PubChem (CID 70329419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).