ethyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-3-ylpentanoate

C29H32ClFN2O4 — CID 118260753

IUPACethyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-3-ylpentanoate
SMILESCCOC(=O)C(C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)OC(C)(C)C)c1cccnc1
InChIInChI=1S/C29H32ClFN2O4/c1-5-36-27(34)25(21-7-6-14-32-18-21)17-23(33-28(35)37-29(2,3)4)15-19-8-10-20(11-9-19)24-16-22(30)12-13-26(24)31/h6-14,16,18,23,25H,5,15,17H2,1-4H3,(H,33,35)/t23-,25?/m1/s1
InChIKeyMENOHOLJFHVVSF-XQZUBTRRSA-N
MW527.04 g/mol
LogP6.71
Rot. Bonds9

About ethyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-3-ylpentanoate

ethyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-3-ylpentanoate (PubChem CID 118260753) has the molecular formula C29H32ClFN2O4 and a molecular weight of 527.04 g/mol. Its IUPAC name is ethyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-3-ylpentanoate.

Molecular Properties

Compound Nameethyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-3-ylpentanoate
PubChem CID118260753
Molecular FormulaC29H32ClFN2O4
Molecular Weight527.04 g/mol
Exact Mass526.20
IUPAC Nameethyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-3-ylpentanoate
SMILESCCOC(=O)C(C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)OC(C)(C)C)c1cccnc1
InChIInChI=1S/C29H32ClFN2O4/c1-5-36-27(34)25(21-7-6-14-32-18-21)17-23(33-28(35)37-29(2,3)4)15-19-8-10-20(11-9-19)24-16-22(30)12-13-26(24)31/h6-14,16,18,23,25H,5,15,17H2,1-4H3,(H,33,35)/t23-,25?/m1/s1
InChIKeyMENOHOLJFHVVSF-XQZUBTRRSA-N
XLogP6.71
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.04
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-3-ylpentanoate?
The IUPAC name of ethyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-3-ylpentanoate (CID 118260753) is ethyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-3-ylpentanoate.
What is the SMILES notation for ethyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-3-ylpentanoate?
The canonical SMILES for ethyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-3-ylpentanoate is CCOC(=O)C(C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)OC(C)(C)C)c1cccnc1.
What is the InChIKey of ethyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-3-ylpentanoate?
The InChIKey is MENOHOLJFHVVSF-XQZUBTRRSA-N. The full InChI is InChI=1S/C29H32ClFN2O4/c1-5-36-27(34)25(21-7-6-14-32-18-21)17-23(33-28(35)37-29(2,3)4)15-19-8-10-20(11-9-19)24-16-22(30)12-13-26(24)31/h6-14,16,18,23,25H,5,15,17H2,1-4H3,(H,33,35)/t23-,25?/m1/s1.
What are the key properties of ethyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-3-ylpentanoate?
ethyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-3-ylpentanoate has a molecular weight of 527.04 g/mol, XLogP of 6.71, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-3-ylpentanoate is sourced from PubChem (CID 118260753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).