[(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

C22H37F2N3O5 — CID 155818549

IUPAC[(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
SMILESCC(C)C[C@H](NC(=O)O[C@@H](C)C1CCC(F)(F)CC1)C(=O)N[C@H](CO)C[C@@H]1CCNC1=O
InChIInChI=1S/C22H37F2N3O5/c1-13(2)10-18(20(30)26-17(12-28)11-16-6-9-25-19(16)29)27-21(31)32-14(3)15-4-7-22(23,24)8-5-15/h13-18,28H,4-12H2,1-3H3,(H,25,29)(H,26,30)(H,27,31)/t14-,16-,17-,18-/m0/s1
InChIKeyMBDQVWRELQKKCC-DKIMLUQUSA-N
MW461.55 g/mol
LogP2.34
Rot. Bonds10

About [(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

[(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 (PubChem CID 155818549) has the molecular formula C22H37F2N3O5 and a molecular weight of 461.55 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID155818549
Molecular FormulaC22H37F2N3O5
Molecular Weight461.55 g/mol
Exact Mass461.27
IUPAC Name[(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
SMILESCC(C)C[C@H](NC(=O)O[C@@H](C)C1CCC(F)(F)CC1)C(=O)N[C@H](CO)C[C@@H]1CCNC1=O
InChIInChI=1S/C22H37F2N3O5/c1-13(2)10-18(20(30)26-17(12-28)11-16-6-9-25-19(16)29)27-21(31)32-14(3)15-4-7-22(23,24)8-5-15/h13-18,28H,4-12H2,1-3H3,(H,25,29)(H,26,30)(H,27,31)/t14-,16-,17-,18-/m0/s1
InChIKeyMBDQVWRELQKKCC-DKIMLUQUSA-N
XLogP2.34
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)C[C@H](NC(=O)O[C@@H](C)C1CCC(F)(F)CC1)C(=O)N[C@H](CO)C[C@@H]1CCNC1=O.
What is the InChIKey of [(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?
The InChIKey is MBDQVWRELQKKCC-DKIMLUQUSA-N. The full InChI is InChI=1S/C22H37F2N3O5/c1-13(2)10-18(20(30)26-17(12-28)11-16-6-9-25-19(16)29)27-21(31)32-14(3)15-4-7-22(23,24)8-5-15/h13-18,28H,4-12H2,1-3H3,(H,25,29)(H,26,30)(H,27,31)/t14-,16-,17-,18-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 461.55 g/mol, XLogP of 2.34, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 155818549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).