methyl 2-cyclopentyl-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-(oxan-2-yloxy)-2-phenylethyl]amino]ethyl]phenyl]benzoate

C39H49NO6 — CID 67097741

IUPACmethyl 2-cyclopentyl-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-(oxan-2-yloxy)-2-phenylethyl]amino]ethyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(CCN(C[C@@H](OC3CCCCO3)c3ccccc3)C(=O)OC(C)(C)C)cc2)cc1C1CCCC1
InChIInChI=1S/C39H49NO6/c1-39(2,3)46-38(42)40(27-35(31-14-6-5-7-15-31)45-36-16-10-11-25-44-36)24-23-28-17-19-29(20-18-28)32-21-22-33(37(41)43-4)34(26-32)30-12-8-9-13-30/h5-7,14-15,17-22,26,30,35-36H,8-13,16,23-25,27H2,1-4H3/t35-,36?/m1/s1
InChIKeyNLAQZUQVQFYTOS-RERZGLEZSA-N
MW627.82 g/mol
LogP8.86
Rot. Bonds11

About methyl 2-cyclopentyl-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-(oxan-2-yloxy)-2-phenylethyl]amino]ethyl]phenyl]benzoate

methyl 2-cyclopentyl-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-(oxan-2-yloxy)-2-phenylethyl]amino]ethyl]phenyl]benzoate (PubChem CID 67097741) has the molecular formula C39H49NO6 and a molecular weight of 627.82 g/mol. Its IUPAC name is methyl 2-cyclopentyl-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-(oxan-2-yloxy)-2-phenylethyl]amino]ethyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-cyclopentyl-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-(oxan-2-yloxy)-2-phenylethyl]amino]ethyl]phenyl]benzoate
PubChem CID67097741
Molecular FormulaC39H49NO6
Molecular Weight627.82 g/mol
Exact Mass627.36
IUPAC Namemethyl 2-cyclopentyl-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-(oxan-2-yloxy)-2-phenylethyl]amino]ethyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(CCN(C[C@@H](OC3CCCCO3)c3ccccc3)C(=O)OC(C)(C)C)cc2)cc1C1CCCC1
InChIInChI=1S/C39H49NO6/c1-39(2,3)46-38(42)40(27-35(31-14-6-5-7-15-31)45-36-16-10-11-25-44-36)24-23-28-17-19-29(20-18-28)32-21-22-33(37(41)43-4)34(26-32)30-12-8-9-13-30/h5-7,14-15,17-22,26,30,35-36H,8-13,16,23-25,27H2,1-4H3/t35-,36?/m1/s1
InChIKeyNLAQZUQVQFYTOS-RERZGLEZSA-N
XLogP8.86
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.82
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-cyclopentyl-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-(oxan-2-yloxy)-2-phenylethyl]amino]ethyl]phenyl]benzoate?
The IUPAC name of methyl 2-cyclopentyl-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-(oxan-2-yloxy)-2-phenylethyl]amino]ethyl]phenyl]benzoate (CID 67097741) is methyl 2-cyclopentyl-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-(oxan-2-yloxy)-2-phenylethyl]amino]ethyl]phenyl]benzoate.
What is the SMILES notation for methyl 2-cyclopentyl-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-(oxan-2-yloxy)-2-phenylethyl]amino]ethyl]phenyl]benzoate?
The canonical SMILES for methyl 2-cyclopentyl-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-(oxan-2-yloxy)-2-phenylethyl]amino]ethyl]phenyl]benzoate is COC(=O)c1ccc(-c2ccc(CCN(C[C@@H](OC3CCCCO3)c3ccccc3)C(=O)OC(C)(C)C)cc2)cc1C1CCCC1.
What is the InChIKey of methyl 2-cyclopentyl-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-(oxan-2-yloxy)-2-phenylethyl]amino]ethyl]phenyl]benzoate?
The InChIKey is NLAQZUQVQFYTOS-RERZGLEZSA-N. The full InChI is InChI=1S/C39H49NO6/c1-39(2,3)46-38(42)40(27-35(31-14-6-5-7-15-31)45-36-16-10-11-25-44-36)24-23-28-17-19-29(20-18-28)32-21-22-33(37(41)43-4)34(26-32)30-12-8-9-13-30/h5-7,14-15,17-22,26,30,35-36H,8-13,16,23-25,27H2,1-4H3/t35-,36?/m1/s1.
What are the key properties of methyl 2-cyclopentyl-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-(oxan-2-yloxy)-2-phenylethyl]amino]ethyl]phenyl]benzoate?
methyl 2-cyclopentyl-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-(oxan-2-yloxy)-2-phenylethyl]amino]ethyl]phenyl]benzoate has a molecular weight of 627.82 g/mol, XLogP of 8.86, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyclopentyl-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-(oxan-2-yloxy)-2-phenylethyl]amino]ethyl]phenyl]benzoate is sourced from PubChem (CID 67097741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).