N-[(2S)-4-[1-(2-amino-1-hydroxy-2-oxoethyl)cyclobutyl]-1-(1-methylcyclopentyl)-3-oxobutan-2-yl]-2,2-difluorocyclopropane-1-carboxamide

C20H30F2N2O4 — CID 162204317

IUPACN-[(2S)-4-[1-(2-amino-1-hydroxy-2-oxoethyl)cyclobutyl]-1-(1-methylcyclopentyl)-3-oxobutan-2-yl]-2,2-difluorocyclopropane-1-carboxamide
SMILESCC1(C[C@H](NC(=O)C2CC2(F)F)C(=O)CC2(C(O)C(N)=O)CCC2)CCCC1
InChIInChI=1S/C20H30F2N2O4/c1-18(5-2-3-6-18)10-13(24-17(28)12-9-20(12,21)22)14(25)11-19(7-4-8-19)15(26)16(23)27/h12-13,15,26H,2-11H2,1H3,(H2,23,27)(H,24,28)/t12?,13-,15?/m0/s1
InChIKeyZMHUFHOQRPJWHZ-OWYJLGKBSA-N
MW400.47 g/mol
LogP2.07
Rot. Bonds9

About N-[(2S)-4-[1-(2-amino-1-hydroxy-2-oxoethyl)cyclobutyl]-1-(1-methylcyclopentyl)-3-oxobutan-2-yl]-2,2-difluorocyclopropane-1-carboxamide

N-[(2S)-4-[1-(2-amino-1-hydroxy-2-oxoethyl)cyclobutyl]-1-(1-methylcyclopentyl)-3-oxobutan-2-yl]-2,2-difluorocyclopropane-1-carboxamide (PubChem CID 162204317) has the molecular formula C20H30F2N2O4 and a molecular weight of 400.47 g/mol. Its IUPAC name is N-[(2S)-4-[1-(2-amino-1-hydroxy-2-oxoethyl)cyclobutyl]-1-(1-methylcyclopentyl)-3-oxobutan-2-yl]-2,2-difluorocyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-[1-(2-amino-1-hydroxy-2-oxoethyl)cyclobutyl]-1-(1-methylcyclopentyl)-3-oxobutan-2-yl]-2,2-difluorocyclopropane-1-carboxamide
PubChem CID162204317
Molecular FormulaC20H30F2N2O4
Molecular Weight400.47 g/mol
Exact Mass400.22
IUPAC NameN-[(2S)-4-[1-(2-amino-1-hydroxy-2-oxoethyl)cyclobutyl]-1-(1-methylcyclopentyl)-3-oxobutan-2-yl]-2,2-difluorocyclopropane-1-carboxamide
SMILESCC1(C[C@H](NC(=O)C2CC2(F)F)C(=O)CC2(C(O)C(N)=O)CCC2)CCCC1
InChIInChI=1S/C20H30F2N2O4/c1-18(5-2-3-6-18)10-13(24-17(28)12-9-20(12,21)22)14(25)11-19(7-4-8-19)15(26)16(23)27/h12-13,15,26H,2-11H2,1H3,(H2,23,27)(H,24,28)/t12?,13-,15?/m0/s1
InChIKeyZMHUFHOQRPJWHZ-OWYJLGKBSA-N
XLogP2.07
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[(3S)-3-acetamido-4-(1-fluorocyclopentyl)-2-oxobutyl]-3-fluorocyclobutyl]-2-hydroxyacetamide
CID 157608290
ethyl N-[(2S)-4-[1-(2-amino-1-hydroxy-2-oxoethyl)cyclobutyl]-1-(1-fluorocyclopentyl)-3-oxobutan-2-yl]carbamate
CID 157941828
2-[1-[(3S)-3-[(2,2-difluorocyclopropanecarbonyl)amino]-4-(1-methylcyclopentyl)-2-oxobutyl]cyclobutyl]-2-hydroxyacetic acid
CID 160340441
tert-butyl N-[(2S)-4-[1-(2-amino-1-hydroxy-2-oxoethyl)-3,3-difluorocyclobutyl]-1-(1-fluorocyclopentyl)-3-oxobutan-2-yl]carbamate
CID 161416733
3-(cyclobutylmethyl)-5-[(5R,8S)-7-[(2S)-2-ethyl-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-2-hydroxy-5-oxopentanamide
CID 58509930
3-(cyclobutylmethyl)-5-[(5R,8S)-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-2-hydroxy-5-oxopentanamide
CID 58509933
5-[5-[(2S)-2-amino-3,3-dimethylbutanoyl]-2,2-dimethyl-5-azaspiro[2.4]heptan-6-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanamide
CID 59630714
5-[(5S,8S)-7-[(2S)-2-amino-3,3-dimethylbutanoyl]-7-azadispiro[3.0.45.14]decan-8-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanamide
CID 59630737
5-[(6S)-5-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-2,2-dimethyl-5-azaspiro[2.4]heptan-6-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanamide
CID 59630765
5-[(8S)-7-[(2S)-2-amino-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanamide
CID 59630829
5-[(3R,6S)-5-[(2S)-2-amino-3,3-dimethylbutanoyl]-2,2-dimethyl-5-azaspiro[2.4]heptan-6-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanamide
CID 59630841
5-[(3R,6S)-5-[(2S)-2-amino-3,3-dimethylbutanoyl]-2-ethyl-5-azaspiro[2.4]heptan-6-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanamide
CID 59630880

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-[1-(2-amino-1-hydroxy-2-oxoethyl)cyclobutyl]-1-(1-methylcyclopentyl)-3-oxobutan-2-yl]-2,2-difluorocyclopropane-1-carboxamide?
The IUPAC name of N-[(2S)-4-[1-(2-amino-1-hydroxy-2-oxoethyl)cyclobutyl]-1-(1-methylcyclopentyl)-3-oxobutan-2-yl]-2,2-difluorocyclopropane-1-carboxamide (CID 162204317) is N-[(2S)-4-[1-(2-amino-1-hydroxy-2-oxoethyl)cyclobutyl]-1-(1-methylcyclopentyl)-3-oxobutan-2-yl]-2,2-difluorocyclopropane-1-carboxamide.
What is the SMILES notation for N-[(2S)-4-[1-(2-amino-1-hydroxy-2-oxoethyl)cyclobutyl]-1-(1-methylcyclopentyl)-3-oxobutan-2-yl]-2,2-difluorocyclopropane-1-carboxamide?
The canonical SMILES for N-[(2S)-4-[1-(2-amino-1-hydroxy-2-oxoethyl)cyclobutyl]-1-(1-methylcyclopentyl)-3-oxobutan-2-yl]-2,2-difluorocyclopropane-1-carboxamide is CC1(C[C@H](NC(=O)C2CC2(F)F)C(=O)CC2(C(O)C(N)=O)CCC2)CCCC1.
What is the InChIKey of N-[(2S)-4-[1-(2-amino-1-hydroxy-2-oxoethyl)cyclobutyl]-1-(1-methylcyclopentyl)-3-oxobutan-2-yl]-2,2-difluorocyclopropane-1-carboxamide?
The InChIKey is ZMHUFHOQRPJWHZ-OWYJLGKBSA-N. The full InChI is InChI=1S/C20H30F2N2O4/c1-18(5-2-3-6-18)10-13(24-17(28)12-9-20(12,21)22)14(25)11-19(7-4-8-19)15(26)16(23)27/h12-13,15,26H,2-11H2,1H3,(H2,23,27)(H,24,28)/t12?,13-,15?/m0/s1.
What are the key properties of N-[(2S)-4-[1-(2-amino-1-hydroxy-2-oxoethyl)cyclobutyl]-1-(1-methylcyclopentyl)-3-oxobutan-2-yl]-2,2-difluorocyclopropane-1-carboxamide?
N-[(2S)-4-[1-(2-amino-1-hydroxy-2-oxoethyl)cyclobutyl]-1-(1-methylcyclopentyl)-3-oxobutan-2-yl]-2,2-difluorocyclopropane-1-carboxamide has a molecular weight of 400.47 g/mol, XLogP of 2.07, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-[1-(2-amino-1-hydroxy-2-oxoethyl)cyclobutyl]-1-(1-methylcyclopentyl)-3-oxobutan-2-yl]-2,2-difluorocyclopropane-1-carboxamide is sourced from PubChem (CID 162204317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).