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

C28H30ClFN2O4 — CID 118260764

IUPACmethyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-2-ylpentanoate
SMILESCOC(=O)C(C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)OC(C)(C)C)c1ccccn1
InChIInChI=1S/C28H30ClFN2O4/c1-28(2,3)36-27(34)32-21(17-23(26(33)35-4)25-7-5-6-14-31-25)15-18-8-10-19(11-9-18)22-16-20(29)12-13-24(22)30/h5-14,16,21,23H,15,17H2,1-4H3,(H,32,34)/t21-,23?/m1/s1
InChIKeyMKCWIBSFAZIEDO-FKHAVUOCSA-N
MW513.01 g/mol
LogP6.32
Rot. Bonds8

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

methyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-2-ylpentanoate (PubChem CID 118260764) has the molecular formula C28H30ClFN2O4 and a molecular weight of 513.01 g/mol. Its IUPAC name is methyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-2-ylpentanoate.

Molecular Properties

Compound Namemethyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-2-ylpentanoate
PubChem CID118260764
Molecular FormulaC28H30ClFN2O4
Molecular Weight513.01 g/mol
Exact Mass512.19
IUPAC Namemethyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-2-ylpentanoate
SMILESCOC(=O)C(C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)OC(C)(C)C)c1ccccn1
InChIInChI=1S/C28H30ClFN2O4/c1-28(2,3)36-27(34)32-21(17-23(26(33)35-4)25-7-5-6-14-31-25)15-18-8-10-19(11-9-18)22-16-20(29)12-13-24(22)30/h5-14,16,21,23H,15,17H2,1-4H3,(H,32,34)/t21-,23?/m1/s1
InChIKeyMKCWIBSFAZIEDO-FKHAVUOCSA-N
XLogP6.32
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.01
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-2-ylpentanoate?
The IUPAC name of methyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-2-ylpentanoate (CID 118260764) is methyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-2-ylpentanoate.
What is the SMILES notation for methyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-2-ylpentanoate?
The canonical SMILES for methyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-2-ylpentanoate is COC(=O)C(C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)OC(C)(C)C)c1ccccn1.
What is the InChIKey of methyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-2-ylpentanoate?
The InChIKey is MKCWIBSFAZIEDO-FKHAVUOCSA-N. The full InChI is InChI=1S/C28H30ClFN2O4/c1-28(2,3)36-27(34)32-21(17-23(26(33)35-4)25-7-5-6-14-31-25)15-18-8-10-19(11-9-18)22-16-20(29)12-13-24(22)30/h5-14,16,21,23H,15,17H2,1-4H3,(H,32,34)/t21-,23?/m1/s1.
What are the key properties of methyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-2-ylpentanoate?
methyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-2-ylpentanoate has a molecular weight of 513.01 g/mol, XLogP of 6.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-2-ylpentanoate is sourced from PubChem (CID 118260764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).