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

C23H39F2N3O5 — CID 155818554

IUPAC2-(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
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C1CCC(F)(F)CC1)C(=O)N[C@H](CO)C[C@@H]1CCNC1=O
InChIInChI=1S/C23H39F2N3O5/c1-14(2)11-18(20(31)27-17(13-29)12-15-7-10-26-19(15)30)28-21(32)33-22(3,4)16-5-8-23(24,25)9-6-16/h14-18,29H,5-13H2,1-4H3,(H,26,30)(H,27,31)(H,28,32)/t15-,17-,18-/m0/s1
InChIKeyFVHNYNGAUVSTNU-SZMVWBNQSA-N
MW475.58 g/mol
LogP2.73
Rot. Bonds10

About 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

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 (PubChem CID 155818554) has the molecular formula C23H39F2N3O5 and a molecular weight of 475.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID155818554
Molecular FormulaC23H39F2N3O5
Molecular Weight475.58 g/mol
Exact Mass475.29
IUPAC Name2-(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
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C1CCC(F)(F)CC1)C(=O)N[C@H](CO)C[C@@H]1CCNC1=O
InChIInChI=1S/C23H39F2N3O5/c1-14(2)11-18(20(31)27-17(13-29)12-15-7-10-26-19(15)30)28-21(32)33-22(3,4)16-5-8-23(24,25)9-6-16/h14-18,29H,5-13H2,1-4H3,(H,26,30)(H,27,31)(H,28,32)/t15-,17-,18-/m0/s1
InChIKeyFVHNYNGAUVSTNU-SZMVWBNQSA-N
XLogP2.73
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.58
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C[C@H](NC(=O)OC(C)(C)C1CCC(F)(F)CC1)C(=O)N[C@H](CO)C[C@@H]1CCNC1=O.
What is the InChIKey of 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?
The InChIKey is FVHNYNGAUVSTNU-SZMVWBNQSA-N. The full InChI is InChI=1S/C23H39F2N3O5/c1-14(2)11-18(20(31)27-17(13-29)12-15-7-10-26-19(15)30)28-21(32)33-22(3,4)16-5-8-23(24,25)9-6-16/h14-18,29H,5-13H2,1-4H3,(H,26,30)(H,27,31)(H,28,32)/t15-,17-,18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 475.58 g/mol, XLogP of 2.73, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155818554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).