[(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

C24H39F2N3O5 — CID 163410404

IUPAC[(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
SMILESCC(C)C[C@H](NC(=O)OC[C@H]1C[C@@H]1C1CCC(F)(F)CC1)C(=O)N[C@H](CO)C[C@@H]1CCNC1=O
InChIInChI=1S/C24H39F2N3O5/c1-14(2)9-20(22(32)28-18(12-30)10-16-5-8-27-21(16)31)29-23(33)34-13-17-11-19(17)15-3-6-24(25,26)7-4-15/h14-20,30H,3-13H2,1-2H3,(H,27,31)(H,28,32)(H,29,33)/t16-,17+,18-,19+,20-/m0/s1
InChIKeyQANYXGKFFFBMQV-YHDCXSKOSA-N
MW487.59 g/mol
LogP2.59
Rot. Bonds11

About [(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

[(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 (PubChem CID 163410404) has the molecular formula C24H39F2N3O5 and a molecular weight of 487.59 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163410404
Molecular FormulaC24H39F2N3O5
Molecular Weight487.59 g/mol
Exact Mass487.29
IUPAC Name[(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
SMILESCC(C)C[C@H](NC(=O)OC[C@H]1C[C@@H]1C1CCC(F)(F)CC1)C(=O)N[C@H](CO)C[C@@H]1CCNC1=O
InChIInChI=1S/C24H39F2N3O5/c1-14(2)9-20(22(32)28-18(12-30)10-16-5-8-27-21(16)31)29-23(33)34-13-17-11-19(17)15-3-6-24(25,26)7-4-15/h14-20,30H,3-13H2,1-2H3,(H,27,31)(H,28,32)(H,29,33)/t16-,17+,18-,19+,20-/m0/s1
InChIKeyQANYXGKFFFBMQV-YHDCXSKOSA-N
XLogP2.59
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.59
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)C[C@H](NC(=O)OC[C@H]1C[C@@H]1C1CCC(F)(F)CC1)C(=O)N[C@H](CO)C[C@@H]1CCNC1=O.
What is the InChIKey of [(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?
The InChIKey is QANYXGKFFFBMQV-YHDCXSKOSA-N. The full InChI is InChI=1S/C24H39F2N3O5/c1-14(2)9-20(22(32)28-18(12-30)10-16-5-8-27-21(16)31)29-23(33)34-13-17-11-19(17)15-3-6-24(25,26)7-4-15/h14-20,30H,3-13H2,1-2H3,(H,27,31)(H,28,32)(H,29,33)/t16-,17+,18-,19+,20-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 487.59 g/mol, XLogP of 2.59, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163410404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).