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

C31H35ClF2N4O6 — CID 19695817

IUPACbenzyl N-[6-(2-chlorophenyl)-1-[2-[[5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(propylamino)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]carbamate
SMILESCCCNC(=O)C(F)(F)C(O)C(NC(=O)Cn1c(-c2ccccc2Cl)ccc(NC(=O)OCc2ccccc2)c1=O)C(C)C
InChIInChI=1S/C31H35ClF2N4O6/c1-4-16-35-29(42)31(33,34)27(40)26(19(2)3)37-25(39)17-38-24(21-12-8-9-13-22(21)32)15-14-23(28(38)41)36-30(43)44-18-20-10-6-5-7-11-20/h5-15,19,26-27,40H,4,16-18H2,1-3H3,(H,35,42)(H,36,43)(H,37,39)
InChIKeyRGLPCGFMDAYCRJ-UHFFFAOYSA-N
MW633.09 g/mol
LogP4.58
Rot. Bonds13

About benzyl N-[6-(2-chlorophenyl)-1-[2-[[5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(propylamino)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-(propylamino)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]carbamate (PubChem CID 19695817) has the molecular formula C31H35ClF2N4O6 and a molecular weight of 633.09 g/mol. Its IUPAC name is benzyl N-[6-(2-chlorophenyl)-1-[2-[[5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(propylamino)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-(propylamino)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]carbamate
PubChem CID19695817
Molecular FormulaC31H35ClF2N4O6
Molecular Weight633.09 g/mol
Exact Mass632.22
IUPAC Namebenzyl N-[6-(2-chlorophenyl)-1-[2-[[5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(propylamino)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]carbamate
SMILESCCCNC(=O)C(F)(F)C(O)C(NC(=O)Cn1c(-c2ccccc2Cl)ccc(NC(=O)OCc2ccccc2)c1=O)C(C)C
InChIInChI=1S/C31H35ClF2N4O6/c1-4-16-35-29(42)31(33,34)27(40)26(19(2)3)37-25(39)17-38-24(21-12-8-9-13-22(21)32)15-14-23(28(38)41)36-30(43)44-18-20-10-6-5-7-11-20/h5-15,19,26-27,40H,4,16-18H2,1-3H3,(H,35,42)(H,36,43)(H,37,39)
InChIKeyRGLPCGFMDAYCRJ-UHFFFAOYSA-N
XLogP4.58
TPSA138.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.09
LogP ≤ 54.58
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-(propylamino)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]carbamate with MolForge

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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-(propylamino)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-(propylamino)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]carbamate (CID 19695817) is benzyl N-[6-(2-chlorophenyl)-1-[2-[[5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(propylamino)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-(propylamino)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-(propylamino)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]carbamate is CCCNC(=O)C(F)(F)C(O)C(NC(=O)Cn1c(-c2ccccc2Cl)ccc(NC(=O)OCc2ccccc2)c1=O)C(C)C.
What is the InChIKey of benzyl N-[6-(2-chlorophenyl)-1-[2-[[5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(propylamino)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]carbamate?
The InChIKey is RGLPCGFMDAYCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClF2N4O6/c1-4-16-35-29(42)31(33,34)27(40)26(19(2)3)37-25(39)17-38-24(21-12-8-9-13-22(21)32)15-14-23(28(38)41)36-30(43)44-18-20-10-6-5-7-11-20/h5-15,19,26-27,40H,4,16-18H2,1-3H3,(H,35,42)(H,36,43)(H,37,39).
What are the key properties of benzyl N-[6-(2-chlorophenyl)-1-[2-[[5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(propylamino)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-(propylamino)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]carbamate has a molecular weight of 633.09 g/mol, XLogP of 4.58, 13 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-(propylamino)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]carbamate is sourced from PubChem (CID 19695817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).