methyl 2-[4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]phenyl]acetate

C31H36ClNO5 — CID 91212018

IUPACmethyl 2-[4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(-c2ccc(C[C@@H](C)N(C[C@H](O)c3cccc(Cl)c3)C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C31H36ClNO5/c1-21(33(30(36)38-31(2,3)4)20-28(34)26-7-6-8-27(32)19-26)17-22-9-13-24(14-10-22)25-15-11-23(12-16-25)18-29(35)37-5/h6-16,19,21,28,34H,17-18,20H2,1-5H3/t21-,28+/m1/s1
InChIKeyKNICQSVNTTZTAD-PIKZIKFNSA-N
MW538.08 g/mol
LogP6.62
Rot. Bonds9

About methyl 2-[4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]phenyl]acetate

methyl 2-[4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]phenyl]acetate (PubChem CID 91212018) has the molecular formula C31H36ClNO5 and a molecular weight of 538.08 g/mol. Its IUPAC name is methyl 2-[4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]phenyl]acetate
PubChem CID91212018
Molecular FormulaC31H36ClNO5
Molecular Weight538.08 g/mol
Exact Mass537.23
IUPAC Namemethyl 2-[4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(-c2ccc(C[C@@H](C)N(C[C@H](O)c3cccc(Cl)c3)C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C31H36ClNO5/c1-21(33(30(36)38-31(2,3)4)20-28(34)26-7-6-8-27(32)19-26)17-22-9-13-24(14-10-22)25-15-11-23(12-16-25)18-29(35)37-5/h6-16,19,21,28,34H,17-18,20H2,1-5H3/t21-,28+/m1/s1
InChIKeyKNICQSVNTTZTAD-PIKZIKFNSA-N
XLogP6.62
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.08
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]phenyl]acetate (CID 91212018) is methyl 2-[4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]phenyl]acetate is COC(=O)Cc1ccc(-c2ccc(C[C@@H](C)N(C[C@H](O)c3cccc(Cl)c3)C(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of methyl 2-[4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]phenyl]acetate?
The InChIKey is KNICQSVNTTZTAD-PIKZIKFNSA-N. The full InChI is InChI=1S/C31H36ClNO5/c1-21(33(30(36)38-31(2,3)4)20-28(34)26-7-6-8-27(32)19-26)17-22-9-13-24(14-10-22)25-15-11-23(12-16-25)18-29(35)37-5/h6-16,19,21,28,34H,17-18,20H2,1-5H3/t21-,28+/m1/s1.
What are the key properties of methyl 2-[4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]phenyl]acetate?
methyl 2-[4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]phenyl]acetate has a molecular weight of 538.08 g/mol, XLogP of 6.62, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]phenyl]acetate is sourced from PubChem (CID 91212018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).