N-[(2S)-1-amino-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-3-cyclohexyl-2-[3-(3,5-difluorophenyl)propanoylamino]propanamide

C25H34F2N4O4 — CID 171530231

IUPACN-[(2S)-1-amino-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-3-cyclohexyl-2-[3-(3,5-difluorophenyl)propanoylamino]propanamide
SMILESNC(=O)[C@H](CC1CCNC1=O)NC(=O)C(CC1CCCCC1)NC(=O)CCc1cc(F)cc(F)c1
InChIInChI=1S/C25H34F2N4O4/c26-18-10-16(11-19(27)14-18)6-7-22(32)30-21(12-15-4-2-1-3-5-15)25(35)31-20(23(28)33)13-17-8-9-29-24(17)34/h10-11,14-15,17,20-21H,1-9,12-13H2,(H2,28,33)(H,29,34)(H,30,32)(H,31,35)/t17?,20-,21?/m0/s1
InChIKeyZDYYINMJSFEJTC-SGDIKTSBSA-N
MW492.57 g/mol
LogP1.85
Rot. Bonds11

About N-[(2S)-1-amino-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-3-cyclohexyl-2-[3-(3,5-difluorophenyl)propanoylamino]propanamide

N-[(2S)-1-amino-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-3-cyclohexyl-2-[3-(3,5-difluorophenyl)propanoylamino]propanamide (PubChem CID 171530231) has the molecular formula C25H34F2N4O4 and a molecular weight of 492.57 g/mol. Its IUPAC name is N-[(2S)-1-amino-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-3-cyclohexyl-2-[3-(3,5-difluorophenyl)propanoylamino]propanamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-3-cyclohexyl-2-[3-(3,5-difluorophenyl)propanoylamino]propanamide
PubChem CID171530231
Molecular FormulaC25H34F2N4O4
Molecular Weight492.57 g/mol
Exact Mass492.25
IUPAC NameN-[(2S)-1-amino-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-3-cyclohexyl-2-[3-(3,5-difluorophenyl)propanoylamino]propanamide
SMILESNC(=O)[C@H](CC1CCNC1=O)NC(=O)C(CC1CCCCC1)NC(=O)CCc1cc(F)cc(F)c1
InChIInChI=1S/C25H34F2N4O4/c26-18-10-16(11-19(27)14-18)6-7-22(32)30-21(12-15-4-2-1-3-5-15)25(35)31-20(23(28)33)13-17-8-9-29-24(17)34/h10-11,14-15,17,20-21H,1-9,12-13H2,(H2,28,33)(H,29,34)(H,30,32)(H,31,35)/t17?,20-,21?/m0/s1
InChIKeyZDYYINMJSFEJTC-SGDIKTSBSA-N
XLogP1.85
TPSA130.39 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 51.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-cyclopropyl-2-[3-(3,5-difluorophenyl)propanoylamino]propanamide
CID 175458580
methyl (2S)-2-[[(2S)-3-cyclopropyl-2-(3-phenylpropanoylamino)propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 164532081
(2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-cyclopropylpropanamide
CID 166840656
(2S)-2-[(2-aminoacetyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanamide
CID 167203166
N-[2-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-2-oxoethyl]-3-(3,5-difluorophenyl)propanamide;propane
CID 171530334
N-[(2S)-3-cyclohexyl-1-[[(2S)-4-[(3,5-difluorophenyl)methylamino]-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide
CID 170273530
(2-methyl-1-phenylpropyl) N-[1-[[4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate
CID 175380158
(3-fluorophenyl)methyl N-[(2S)-3-cyclopropyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate
CID 164620821
N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-cyclobutyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 162479078
[2-(3-chlorophenyl)-1-(4-fluorophenyl)-2-methylpropyl] N-[1-[[4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate
CID 175379949
methyl (2S)-2-[[(2S)-3-cyclohexyl-2-[(2-methyl-1-phenylpropoxy)carbonylamino]propanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoate
CID 175379745
methyl 2-[(2-amino-3-cyclobutylpropanoyl)amino]-3-(2-oxopyrrolidin-3-yl)propanoate
CID 175458281

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-3-cyclohexyl-2-[3-(3,5-difluorophenyl)propanoylamino]propanamide?
The IUPAC name of N-[(2S)-1-amino-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-3-cyclohexyl-2-[3-(3,5-difluorophenyl)propanoylamino]propanamide (CID 171530231) is N-[(2S)-1-amino-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-3-cyclohexyl-2-[3-(3,5-difluorophenyl)propanoylamino]propanamide.
What is the SMILES notation for N-[(2S)-1-amino-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-3-cyclohexyl-2-[3-(3,5-difluorophenyl)propanoylamino]propanamide?
The canonical SMILES for N-[(2S)-1-amino-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-3-cyclohexyl-2-[3-(3,5-difluorophenyl)propanoylamino]propanamide is NC(=O)[C@H](CC1CCNC1=O)NC(=O)C(CC1CCCCC1)NC(=O)CCc1cc(F)cc(F)c1.
What is the InChIKey of N-[(2S)-1-amino-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-3-cyclohexyl-2-[3-(3,5-difluorophenyl)propanoylamino]propanamide?
The InChIKey is ZDYYINMJSFEJTC-SGDIKTSBSA-N. The full InChI is InChI=1S/C25H34F2N4O4/c26-18-10-16(11-19(27)14-18)6-7-22(32)30-21(12-15-4-2-1-3-5-15)25(35)31-20(23(28)33)13-17-8-9-29-24(17)34/h10-11,14-15,17,20-21H,1-9,12-13H2,(H2,28,33)(H,29,34)(H,30,32)(H,31,35)/t17?,20-,21?/m0/s1.
What are the key properties of N-[(2S)-1-amino-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-3-cyclohexyl-2-[3-(3,5-difluorophenyl)propanoylamino]propanamide?
N-[(2S)-1-amino-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-3-cyclohexyl-2-[3-(3,5-difluorophenyl)propanoylamino]propanamide has a molecular weight of 492.57 g/mol, XLogP of 1.85, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-3-cyclohexyl-2-[3-(3,5-difluorophenyl)propanoylamino]propanamide is sourced from PubChem (CID 171530231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).