[5-[(1-amino-1-oxopropan-2-yl)carbamoyl]-3-[(2,4-difluorophenyl)carbamoylamino]-5-hydroxy-2-(phenylcarbamoyloxy)cyclohexyl] N-phenylcarbamate

C31H32F2N6O8 — CID 4984064

IUPAC[5-[(1-amino-1-oxopropan-2-yl)carbamoyl]-3-[(2,4-difluorophenyl)carbamoylamino]-5-hydroxy-2-(phenylcarbamoyloxy)cyclohexyl] N-phenylcarbamate
SMILESCC(NC(=O)C1(O)CC(NC(=O)Nc2ccc(F)cc2F)C(OC(=O)Nc2ccccc2)C(OC(=O)Nc2ccccc2)C1)C(N)=O
InChIInChI=1S/C31H32F2N6O8/c1-17(26(34)40)35-27(41)31(45)15-23(39-28(42)38-22-13-12-18(32)14-21(22)33)25(47-30(44)37-20-10-6-3-7-11-20)24(16-31)46-29(43)36-19-8-4-2-5-9-19/h2-14,17,23-25,45H,15-16H2,1H3,(H2,34,40)(H,35,41)(H,36,43)(H,37,44)(H2,38,39,42)
InChIKeyPAICOYSCTJAESY-UHFFFAOYSA-N
MW654.63 g/mol
LogP3.20
Rot. Bonds9

About [5-[(1-amino-1-oxopropan-2-yl)carbamoyl]-3-[(2,4-difluorophenyl)carbamoylamino]-5-hydroxy-2-(phenylcarbamoyloxy)cyclohexyl] N-phenylcarbamate

[5-[(1-amino-1-oxopropan-2-yl)carbamoyl]-3-[(2,4-difluorophenyl)carbamoylamino]-5-hydroxy-2-(phenylcarbamoyloxy)cyclohexyl] N-phenylcarbamate (PubChem CID 4984064) has the molecular formula C31H32F2N6O8 and a molecular weight of 654.63 g/mol. Its IUPAC name is [5-[(1-amino-1-oxopropan-2-yl)carbamoyl]-3-[(2,4-difluorophenyl)carbamoylamino]-5-hydroxy-2-(phenylcarbamoyloxy)cyclohexyl] N-phenylcarbamate.

Molecular Properties

Compound Name[5-[(1-amino-1-oxopropan-2-yl)carbamoyl]-3-[(2,4-difluorophenyl)carbamoylamino]-5-hydroxy-2-(phenylcarbamoyloxy)cyclohexyl] N-phenylcarbamate
PubChem CID4984064
Molecular FormulaC31H32F2N6O8
Molecular Weight654.63 g/mol
Exact Mass654.22
IUPAC Name[5-[(1-amino-1-oxopropan-2-yl)carbamoyl]-3-[(2,4-difluorophenyl)carbamoylamino]-5-hydroxy-2-(phenylcarbamoyloxy)cyclohexyl] N-phenylcarbamate
SMILESCC(NC(=O)C1(O)CC(NC(=O)Nc2ccc(F)cc2F)C(OC(=O)Nc2ccccc2)C(OC(=O)Nc2ccccc2)C1)C(N)=O
InChIInChI=1S/C31H32F2N6O8/c1-17(26(34)40)35-27(41)31(45)15-23(39-28(42)38-22-13-12-18(32)14-21(22)33)25(47-30(44)37-20-10-6-3-7-11-20)24(16-31)46-29(43)36-19-8-4-2-5-9-19/h2-14,17,23-25,45H,15-16H2,1H3,(H2,34,40)(H,35,41)(H,36,43)(H,37,44)(H2,38,39,42)
InChIKeyPAICOYSCTJAESY-UHFFFAOYSA-N
XLogP3.20
TPSA210.21 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.63
LogP ≤ 53.20
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze [5-[(1-amino-1-oxopropan-2-yl)carbamoyl]-3-[(2,4-difluorophenyl)carbamoylamino]-5-hydroxy-2-(phenylcarbamoyloxy)cyclohexyl] N-phenylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-[(1-amino-1-oxopropan-2-yl)carbamoyl]-3-[(2,4-difluorophenyl)carbamoylamino]-5-hydroxy-2-(phenylcarbamoyloxy)cyclohexyl] N-phenylcarbamate?
The IUPAC name of [5-[(1-amino-1-oxopropan-2-yl)carbamoyl]-3-[(2,4-difluorophenyl)carbamoylamino]-5-hydroxy-2-(phenylcarbamoyloxy)cyclohexyl] N-phenylcarbamate (CID 4984064) is [5-[(1-amino-1-oxopropan-2-yl)carbamoyl]-3-[(2,4-difluorophenyl)carbamoylamino]-5-hydroxy-2-(phenylcarbamoyloxy)cyclohexyl] N-phenylcarbamate.
What is the SMILES notation for [5-[(1-amino-1-oxopropan-2-yl)carbamoyl]-3-[(2,4-difluorophenyl)carbamoylamino]-5-hydroxy-2-(phenylcarbamoyloxy)cyclohexyl] N-phenylcarbamate?
The canonical SMILES for [5-[(1-amino-1-oxopropan-2-yl)carbamoyl]-3-[(2,4-difluorophenyl)carbamoylamino]-5-hydroxy-2-(phenylcarbamoyloxy)cyclohexyl] N-phenylcarbamate is CC(NC(=O)C1(O)CC(NC(=O)Nc2ccc(F)cc2F)C(OC(=O)Nc2ccccc2)C(OC(=O)Nc2ccccc2)C1)C(N)=O.
What is the InChIKey of [5-[(1-amino-1-oxopropan-2-yl)carbamoyl]-3-[(2,4-difluorophenyl)carbamoylamino]-5-hydroxy-2-(phenylcarbamoyloxy)cyclohexyl] N-phenylcarbamate?
The InChIKey is PAICOYSCTJAESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N6O8/c1-17(26(34)40)35-27(41)31(45)15-23(39-28(42)38-22-13-12-18(32)14-21(22)33)25(47-30(44)37-20-10-6-3-7-11-20)24(16-31)46-29(43)36-19-8-4-2-5-9-19/h2-14,17,23-25,45H,15-16H2,1H3,(H2,34,40)(H,35,41)(H,36,43)(H,37,44)(H2,38,39,42).
What are the key properties of [5-[(1-amino-1-oxopropan-2-yl)carbamoyl]-3-[(2,4-difluorophenyl)carbamoylamino]-5-hydroxy-2-(phenylcarbamoyloxy)cyclohexyl] N-phenylcarbamate?
[5-[(1-amino-1-oxopropan-2-yl)carbamoyl]-3-[(2,4-difluorophenyl)carbamoylamino]-5-hydroxy-2-(phenylcarbamoyloxy)cyclohexyl] N-phenylcarbamate has a molecular weight of 654.63 g/mol, XLogP of 3.20, 9 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(1-amino-1-oxopropan-2-yl)carbamoyl]-3-[(2,4-difluorophenyl)carbamoylamino]-5-hydroxy-2-(phenylcarbamoyloxy)cyclohexyl] N-phenylcarbamate is sourced from PubChem (CID 4984064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).