(4,4-difluorocyclohexyl)methyl 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

C21H34F2N4O5 — CID 162478868

IUPAC(4,4-difluorocyclohexyl)methyl 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
SMILESCC(C)C[C@H](NC(=O)OCC1CCC(F)(F)CC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(N)=O
InChIInChI=1S/C21H34F2N4O5/c1-12(2)9-16(27-20(31)32-11-13-3-6-21(22,23)7-4-13)19(30)26-15(17(24)28)10-14-5-8-25-18(14)29/h12-16H,3-11H2,1-2H3,(H2,24,28)(H,25,29)(H,26,30)(H,27,31)/t14-,15-,16-/m0/s1
InChIKeySXVGQPSMUHMIFP-JYJNAYRXSA-N
MW460.52 g/mol
LogP1.45
Rot. Bonds10

About (4,4-difluorocyclohexyl)methyl 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

(4,4-difluorocyclohexyl)methyl 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 (PubChem CID 162478868) has the molecular formula C21H34F2N4O5 and a molecular weight of 460.52 g/mol. Its IUPAC name is (4,4-difluorocyclohexyl)methyl 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.

Molecular Properties

Compound Name(4,4-difluorocyclohexyl)methyl 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
PubChem CID162478868
Molecular FormulaC21H34F2N4O5
Molecular Weight460.52 g/mol
Exact Mass460.25
IUPAC Name(4,4-difluorocyclohexyl)methyl 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
SMILESCC(C)C[C@H](NC(=O)OCC1CCC(F)(F)CC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(N)=O
InChIInChI=1S/C21H34F2N4O5/c1-12(2)9-16(27-20(31)32-11-13-3-6-21(22,23)7-4-13)19(30)26-15(17(24)28)10-14-5-8-25-18(14)29/h12-16H,3-11H2,1-2H3,(H2,24,28)(H,25,29)(H,26,30)(H,27,31)/t14-,15-,16-/m0/s1
InChIKeySXVGQPSMUHMIFP-JYJNAYRXSA-N
XLogP1.45
TPSA139.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 51.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (4,4-difluorocyclohexyl)methyl 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4,4-difluorocyclohexyl)methyl 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?
The IUPAC name of (4,4-difluorocyclohexyl)methyl 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 162478868) is (4,4-difluorocyclohexyl)methyl 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.
What is the SMILES notation for (4,4-difluorocyclohexyl)methyl 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?
The canonical SMILES for (4,4-difluorocyclohexyl)methyl 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 is CC(C)C[C@H](NC(=O)OCC1CCC(F)(F)CC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(N)=O.
What is the InChIKey of (4,4-difluorocyclohexyl)methyl 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?
The InChIKey is SXVGQPSMUHMIFP-JYJNAYRXSA-N. The full InChI is InChI=1S/C21H34F2N4O5/c1-12(2)9-16(27-20(31)32-11-13-3-6-21(22,23)7-4-13)19(30)26-15(17(24)28)10-14-5-8-25-18(14)29/h12-16H,3-11H2,1-2H3,(H2,24,28)(H,25,29)(H,26,30)(H,27,31)/t14-,15-,16-/m0/s1.
What are the key properties of (4,4-difluorocyclohexyl)methyl 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?
(4,4-difluorocyclohexyl)methyl 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 has a molecular weight of 460.52 g/mol, XLogP of 1.45, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluorocyclohexyl)methyl 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 is sourced from PubChem (CID 162478868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).