(3S)-N-[(2R)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-N-methylpiperidine-3-carboxamide

C32H42N4O3 — CID 123236192

IUPAC(3S)-N-[(2R)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-N-methylpiperidine-3-carboxamide
SMILESCN(C(=O)[C@H]1CCCNC1)[C@H](CCc1ccccc1)C(=O)N1CCC(N2C(=O)C(C)(C)c3ccccc32)CC1
InChIInChI=1S/C32H42N4O3/c1-32(2)26-13-7-8-14-27(26)36(31(32)39)25-17-20-35(21-18-25)30(38)28(16-15-23-10-5-4-6-11-23)34(3)29(37)24-12-9-19-33-22-24/h4-8,10-11,13-14,24-25,28,33H,9,12,15-22H2,1-3H3/t24-,28+/m0/s1
InChIKeyHVJSITPJGZYZLH-RBJSKKJNSA-N
MW530.71 g/mol
LogP3.76
Rot. Bonds7

About (3S)-N-[(2R)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-N-methylpiperidine-3-carboxamide

(3S)-N-[(2R)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-N-methylpiperidine-3-carboxamide (PubChem CID 123236192) has the molecular formula C32H42N4O3 and a molecular weight of 530.71 g/mol. Its IUPAC name is (3S)-N-[(2R)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-N-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2R)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-N-methylpiperidine-3-carboxamide
PubChem CID123236192
Molecular FormulaC32H42N4O3
Molecular Weight530.71 g/mol
Exact Mass530.33
IUPAC Name(3S)-N-[(2R)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-N-methylpiperidine-3-carboxamide
SMILESCN(C(=O)[C@H]1CCCNC1)[C@H](CCc1ccccc1)C(=O)N1CCC(N2C(=O)C(C)(C)c3ccccc32)CC1
InChIInChI=1S/C32H42N4O3/c1-32(2)26-13-7-8-14-27(26)36(31(32)39)25-17-20-35(21-18-25)30(38)28(16-15-23-10-5-4-6-11-23)34(3)29(37)24-12-9-19-33-22-24/h4-8,10-11,13-14,24-25,28,33H,9,12,15-22H2,1-3H3/t24-,28+/m0/s1
InChIKeyHVJSITPJGZYZLH-RBJSKKJNSA-N
XLogP3.76
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.71
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2R)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-N-methylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(2R)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-N-methylpiperidine-3-carboxamide (CID 123236192) is (3S)-N-[(2R)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-N-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2R)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-N-methylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(2R)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-N-methylpiperidine-3-carboxamide is CN(C(=O)[C@H]1CCCNC1)[C@H](CCc1ccccc1)C(=O)N1CCC(N2C(=O)C(C)(C)c3ccccc32)CC1.
What is the InChIKey of (3S)-N-[(2R)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-N-methylpiperidine-3-carboxamide?
The InChIKey is HVJSITPJGZYZLH-RBJSKKJNSA-N. The full InChI is InChI=1S/C32H42N4O3/c1-32(2)26-13-7-8-14-27(26)36(31(32)39)25-17-20-35(21-18-25)30(38)28(16-15-23-10-5-4-6-11-23)34(3)29(37)24-12-9-19-33-22-24/h4-8,10-11,13-14,24-25,28,33H,9,12,15-22H2,1-3H3/t24-,28+/m0/s1.
What are the key properties of (3S)-N-[(2R)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-N-methylpiperidine-3-carboxamide?
(3S)-N-[(2R)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-N-methylpiperidine-3-carboxamide has a molecular weight of 530.71 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2R)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-N-methylpiperidine-3-carboxamide is sourced from PubChem (CID 123236192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).