(4,4-difluorocyclohexyl) N-[(2S)-3-cyclohexyl-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C23H37F2N3O5 — CID 154571997

IUPAC(4,4-difluorocyclohexyl) N-[(2S)-3-cyclohexyl-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESO=C(N[C@@H](CC1CCCCC1)C(=O)N[C@H](CO)C[C@@H]1CCNC1=O)OC1CCC(F)(F)CC1
InChIInChI=1S/C23H37F2N3O5/c24-23(25)9-6-18(7-10-23)33-22(32)28-19(12-15-4-2-1-3-5-15)21(31)27-17(14-29)13-16-8-11-26-20(16)30/h15-19,29H,1-14H2,(H,26,30)(H,27,31)(H,28,32)/t16-,17-,19-/m0/s1
InChIKeyWERUFESDSMNWQU-LNLFQRSKSA-N
MW473.56 g/mol
LogP2.63
Rot. Bonds9

About (4,4-difluorocyclohexyl) N-[(2S)-3-cyclohexyl-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate

(4,4-difluorocyclohexyl) N-[(2S)-3-cyclohexyl-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 154571997) has the molecular formula C23H37F2N3O5 and a molecular weight of 473.56 g/mol. Its IUPAC name is (4,4-difluorocyclohexyl) N-[(2S)-3-cyclohexyl-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Name(4,4-difluorocyclohexyl) N-[(2S)-3-cyclohexyl-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID154571997
Molecular FormulaC23H37F2N3O5
Molecular Weight473.56 g/mol
Exact Mass473.27
IUPAC Name(4,4-difluorocyclohexyl) N-[(2S)-3-cyclohexyl-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESO=C(N[C@@H](CC1CCCCC1)C(=O)N[C@H](CO)C[C@@H]1CCNC1=O)OC1CCC(F)(F)CC1
InChIInChI=1S/C23H37F2N3O5/c24-23(25)9-6-18(7-10-23)33-22(32)28-19(12-15-4-2-1-3-5-15)21(31)27-17(14-29)13-16-8-11-26-20(16)30/h15-19,29H,1-14H2,(H,26,30)(H,27,31)(H,28,32)/t16-,17-,19-/m0/s1
InChIKeyWERUFESDSMNWQU-LNLFQRSKSA-N
XLogP2.63
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(4,4-difluorocyclohexyl) N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 154571998
N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-({[trans-4-(propan-2-yl)cyclohexyl]oxy}carbonyl)-L-leucinamide
CID 154572000
(4,4-difluorocyclohexyl)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 153835399
2-(4,4-difluorocyclohexyl)propan-2-yl N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 155818554
[(1S)-1-(4,4-difluorocyclohexyl)ethyl] N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 155818549
[(1S,2R)-2-(4,4-difluorocyclohexyl)cyclopropyl]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 163410404
[(2S)-1-[(4,4-difluorocyclohexyl)methyl]-5-oxopyrrolidin-2-yl]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 171715970
(4-ethylcyclohexyl) N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 154572001
(4,4-dimethylcyclohexyl) N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 155818551
(4-propylcyclohexyl) N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 155818552
tert-butyl N-[2-[(3S)-3-fluoropyrrolidin-1-yl]-1-(4-hydroxycyclohexyl)-2-oxoethyl]carbamate
CID 59838188
tert-butyl N-[2-(3-fluoropyrrolidin-1-yl)-1-(4-hydroxycyclohexyl)-2-oxoethyl]carbamate
CID 70338292

Frequently Asked Questions

What is the IUPAC name of (4,4-difluorocyclohexyl) N-[(2S)-3-cyclohexyl-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of (4,4-difluorocyclohexyl) N-[(2S)-3-cyclohexyl-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 154571997) is (4,4-difluorocyclohexyl) N-[(2S)-3-cyclohexyl-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for (4,4-difluorocyclohexyl) N-[(2S)-3-cyclohexyl-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for (4,4-difluorocyclohexyl) N-[(2S)-3-cyclohexyl-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate is O=C(N[C@@H](CC1CCCCC1)C(=O)N[C@H](CO)C[C@@H]1CCNC1=O)OC1CCC(F)(F)CC1.
What is the InChIKey of (4,4-difluorocyclohexyl) N-[(2S)-3-cyclohexyl-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is WERUFESDSMNWQU-LNLFQRSKSA-N. The full InChI is InChI=1S/C23H37F2N3O5/c24-23(25)9-6-18(7-10-23)33-22(32)28-19(12-15-4-2-1-3-5-15)21(31)27-17(14-29)13-16-8-11-26-20(16)30/h15-19,29H,1-14H2,(H,26,30)(H,27,31)(H,28,32)/t16-,17-,19-/m0/s1.
What are the key properties of (4,4-difluorocyclohexyl) N-[(2S)-3-cyclohexyl-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
(4,4-difluorocyclohexyl) N-[(2S)-3-cyclohexyl-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 473.56 g/mol, XLogP of 2.63, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluorocyclohexyl) N-[(2S)-3-cyclohexyl-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 154571997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).