2-[[2-[(4,4-difluorocyclohexyl)methoxycarbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid

C21H33F2N3O6 — CID 166771748

IUPAC2-[[2-[(4,4-difluorocyclohexyl)methoxycarbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid
SMILESCC(C)CC(NC(=O)OCC1CCC(F)(F)CC1)C(=O)NC(C[C@@H]1CCNC1=O)C(=O)O
InChIInChI=1S/C21H33F2N3O6/c1-12(2)9-15(26-20(31)32-11-13-3-6-21(22,23)7-4-13)18(28)25-16(19(29)30)10-14-5-8-24-17(14)27/h12-16H,3-11H2,1-2H3,(H,24,27)(H,25,28)(H,26,31)(H,29,30)/t14-,15?,16?/m0/s1
InChIKeyNJXRQYNKLLIHJW-FHERZECASA-N
MW461.51 g/mol
LogP2.05
Rot. Bonds10

About 2-[[2-[(4,4-difluorocyclohexyl)methoxycarbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid

2-[[2-[(4,4-difluorocyclohexyl)methoxycarbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid (PubChem CID 166771748) has the molecular formula C21H33F2N3O6 and a molecular weight of 461.51 g/mol. Its IUPAC name is 2-[[2-[(4,4-difluorocyclohexyl)methoxycarbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[[2-[(4,4-difluorocyclohexyl)methoxycarbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid
PubChem CID166771748
Molecular FormulaC21H33F2N3O6
Molecular Weight461.51 g/mol
Exact Mass461.23
IUPAC Name2-[[2-[(4,4-difluorocyclohexyl)methoxycarbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid
SMILESCC(C)CC(NC(=O)OCC1CCC(F)(F)CC1)C(=O)NC(C[C@@H]1CCNC1=O)C(=O)O
InChIInChI=1S/C21H33F2N3O6/c1-12(2)9-15(26-20(31)32-11-13-3-6-21(22,23)7-4-13)18(28)25-16(19(29)30)10-14-5-8-24-17(14)27/h12-16H,3-11H2,1-2H3,(H,24,27)(H,25,28)(H,26,31)(H,29,30)/t14-,15?,16?/m0/s1
InChIKeyNJXRQYNKLLIHJW-FHERZECASA-N
XLogP2.05
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(4,4-difluorocyclohexyl)methyl N-[1-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 163558365
(4,4-difluorocyclohexyl) N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 169081621
cyclopentylmethyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]carbamate
CID 166169811
methyl (2S)-2-[[(2S)-2,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 158532363
[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 155570132
(1-benzylcyclobutyl) N-[1-[[4-amino-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 175379975
2-[[2-[[(3-chlorophenyl)-[1-(3-chlorophenyl)cyclopropyl]methoxy]carbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid
CID 175380265
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 134306185
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-(4,4-difluorocyclohexyl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 167481045
(2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-(prop-2-enoxycarbonylamino)propanoic acid
CID 166000660
methyl (2S)-2-[[(2S)-2-[[2-[hydroxy(methyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 166840505
2-phenylethyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate
CID 170898224

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4,4-difluorocyclohexyl)methoxycarbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid?
The IUPAC name of 2-[[2-[(4,4-difluorocyclohexyl)methoxycarbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid (CID 166771748) is 2-[[2-[(4,4-difluorocyclohexyl)methoxycarbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[[2-[(4,4-difluorocyclohexyl)methoxycarbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid?
The canonical SMILES for 2-[[2-[(4,4-difluorocyclohexyl)methoxycarbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid is CC(C)CC(NC(=O)OCC1CCC(F)(F)CC1)C(=O)NC(C[C@@H]1CCNC1=O)C(=O)O.
What is the InChIKey of 2-[[2-[(4,4-difluorocyclohexyl)methoxycarbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid?
The InChIKey is NJXRQYNKLLIHJW-FHERZECASA-N. The full InChI is InChI=1S/C21H33F2N3O6/c1-12(2)9-15(26-20(31)32-11-13-3-6-21(22,23)7-4-13)18(28)25-16(19(29)30)10-14-5-8-24-17(14)27/h12-16H,3-11H2,1-2H3,(H,24,27)(H,25,28)(H,26,31)(H,29,30)/t14-,15?,16?/m0/s1.
What are the key properties of 2-[[2-[(4,4-difluorocyclohexyl)methoxycarbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid?
2-[[2-[(4,4-difluorocyclohexyl)methoxycarbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid has a molecular weight of 461.51 g/mol, XLogP of 2.05, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4,4-difluorocyclohexyl)methoxycarbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid is sourced from PubChem (CID 166771748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).