benzyl N-[6-(2-chlorophenyl)-1-[2-[[5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2-phenylethylamino)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]carbamate

C36H37ClF2N4O6 — CID 19695830

IUPACbenzyl N-[6-(2-chlorophenyl)-1-[2-[[5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2-phenylethylamino)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]carbamate
SMILESCC(C)C(NC(=O)Cn1c(-c2ccccc2Cl)ccc(NC(=O)OCc2ccccc2)c1=O)C(O)C(F)(F)C(=O)NCCc1ccccc1
InChIInChI=1S/C36H37ClF2N4O6/c1-23(2)31(32(45)36(38,39)34(47)40-20-19-24-11-5-3-6-12-24)42-30(44)21-43-29(26-15-9-10-16-27(26)37)18-17-28(33(43)46)41-35(48)49-22-25-13-7-4-8-14-25/h3-18,23,31-32,45H,19-22H2,1-2H3,(H,40,47)(H,41,48)(H,42,44)
InChIKeyQCROKIHDCMXKSP-UHFFFAOYSA-N
MW695.16 g/mol
LogP5.41
Rot. Bonds14

About benzyl N-[6-(2-chlorophenyl)-1-[2-[[5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2-phenylethylamino)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]carbamate

benzyl N-[6-(2-chlorophenyl)-1-[2-[[5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2-phenylethylamino)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]carbamate (PubChem CID 19695830) has the molecular formula C36H37ClF2N4O6 and a molecular weight of 695.16 g/mol. Its IUPAC name is benzyl N-[6-(2-chlorophenyl)-1-[2-[[5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2-phenylethylamino)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[6-(2-chlorophenyl)-1-[2-[[5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2-phenylethylamino)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]carbamate
PubChem CID19695830
Molecular FormulaC36H37ClF2N4O6
Molecular Weight695.16 g/mol
Exact Mass694.24
IUPAC Namebenzyl N-[6-(2-chlorophenyl)-1-[2-[[5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2-phenylethylamino)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]carbamate
SMILESCC(C)C(NC(=O)Cn1c(-c2ccccc2Cl)ccc(NC(=O)OCc2ccccc2)c1=O)C(O)C(F)(F)C(=O)NCCc1ccccc1
InChIInChI=1S/C36H37ClF2N4O6/c1-23(2)31(32(45)36(38,39)34(47)40-20-19-24-11-5-3-6-12-24)42-30(44)21-43-29(26-15-9-10-16-27(26)37)18-17-28(33(43)46)41-35(48)49-22-25-13-7-4-8-14-25/h3-18,23,31-32,45H,19-22H2,1-2H3,(H,40,47)(H,41,48)(H,42,44)
InChIKeyQCROKIHDCMXKSP-UHFFFAOYSA-N
XLogP5.41
TPSA138.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.16
LogP ≤ 55.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze benzyl N-[6-(2-chlorophenyl)-1-[2-[[5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2-phenylethylamino)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]carbamate 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 benzyl N-[6-(2-chlorophenyl)-1-[2-[[5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2-phenylethylamino)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]carbamate?
The IUPAC name of benzyl N-[6-(2-chlorophenyl)-1-[2-[[5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2-phenylethylamino)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]carbamate (CID 19695830) is benzyl N-[6-(2-chlorophenyl)-1-[2-[[5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2-phenylethylamino)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]carbamate.
What is the SMILES notation for benzyl N-[6-(2-chlorophenyl)-1-[2-[[5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2-phenylethylamino)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]carbamate?
The canonical SMILES for benzyl N-[6-(2-chlorophenyl)-1-[2-[[5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2-phenylethylamino)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]carbamate is CC(C)C(NC(=O)Cn1c(-c2ccccc2Cl)ccc(NC(=O)OCc2ccccc2)c1=O)C(O)C(F)(F)C(=O)NCCc1ccccc1.
What is the InChIKey of benzyl N-[6-(2-chlorophenyl)-1-[2-[[5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2-phenylethylamino)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]carbamate?
The InChIKey is QCROKIHDCMXKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37ClF2N4O6/c1-23(2)31(32(45)36(38,39)34(47)40-20-19-24-11-5-3-6-12-24)42-30(44)21-43-29(26-15-9-10-16-27(26)37)18-17-28(33(43)46)41-35(48)49-22-25-13-7-4-8-14-25/h3-18,23,31-32,45H,19-22H2,1-2H3,(H,40,47)(H,41,48)(H,42,44).
What are the key properties of benzyl N-[6-(2-chlorophenyl)-1-[2-[[5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2-phenylethylamino)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]carbamate?
benzyl N-[6-(2-chlorophenyl)-1-[2-[[5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2-phenylethylamino)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]carbamate has a molecular weight of 695.16 g/mol, XLogP of 5.41, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[6-(2-chlorophenyl)-1-[2-[[5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2-phenylethylamino)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]carbamate is sourced from PubChem (CID 19695830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).