(3R)-N-[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide

C30H35N3O4S — CID 94027770

IUPAC(3R)-N-[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
SMILESC[C@H](NC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1)c1ccccc1
InChIInChI=1S/C30H35N3O4S/c1-23(25-15-6-3-7-16-25)31-30(35)27-18-8-9-19-28(27)32-29(34)26-17-10-20-33(22-26)38(36,37)21-11-14-24-12-4-2-5-13-24/h2-9,12-13,15-16,18-19,23,26H,10-11,14,17,20-22H2,1H3,(H,31,35)(H,32,34)/t23-,26+/m0/s1
InChIKeyUMNBMURDMBAGMZ-JYFHCDHNSA-N
MW533.69 g/mol
LogP4.79
Rot. Bonds10

About (3R)-N-[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide

(3R)-N-[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide (PubChem CID 94027770) has the molecular formula C30H35N3O4S and a molecular weight of 533.69 g/mol. Its IUPAC name is (3R)-N-[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
PubChem CID94027770
Molecular FormulaC30H35N3O4S
Molecular Weight533.69 g/mol
Exact Mass533.23
IUPAC Name(3R)-N-[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
SMILESC[C@H](NC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1)c1ccccc1
InChIInChI=1S/C30H35N3O4S/c1-23(25-15-6-3-7-16-25)31-30(35)27-18-8-9-19-28(27)32-29(34)26-17-10-20-33(22-26)38(36,37)21-11-14-24-12-4-2-5-13-24/h2-9,12-13,15-16,18-19,23,26H,10-11,14,17,20-22H2,1H3,(H,31,35)(H,32,34)/t23-,26+/m0/s1
InChIKeyUMNBMURDMBAGMZ-JYFHCDHNSA-N
XLogP4.79
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.69
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-N-[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide with MolForge

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Related Compounds

(3S)-N-[2-[[(2S)-butan-2-yl]carbamoyl]phenyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 28636107
1-ethylsulfonyl-N-[2-(1-phenylethylcarbamoyl)phenyl]piperidine-3-carboxamide
CID 132672917
1-(benzenesulfonyl)-N-[2-(1-phenylethylcarbamoyl)phenyl]piperidine-3-carboxamide
CID 133167756
(3S)-1-(dimethylsulfamoyl)-N-[2-[[(1R)-1-phenylethyl]carbamoyl]phenyl]piperidine-3-carboxamide
CID 30386842
(3S)-N-[(1R)-1-(4-ethylphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 125049400
(3S)-N-(2,3-dimethylphenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 28566089
(3R)-1-methyl-N-[2-[[(1R)-1-phenylethyl]carbamoyl]phenyl]piperidine-3-carboxamide
CID 99970141
(3R)-N-[(1S)-1-phenylpropyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 94019844
N-(2-phenylpropyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 133239662
(3S)-1-(3-phenylpropylsulfonyl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperidine-3-carboxamide
CID 125077423
2-(cyclopentanecarbonylamino)-N-[(1R)-1-phenylethyl]benzamide
CID 2578672
1-(benzenesulfonyl)-N-[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]piperidine-4-carboxamide
CID 26242729

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide?
The IUPAC name of (3R)-N-[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide (CID 94027770) is (3R)-N-[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide is C[C@H](NC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1)c1ccccc1.
What is the InChIKey of (3R)-N-[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide?
The InChIKey is UMNBMURDMBAGMZ-JYFHCDHNSA-N. The full InChI is InChI=1S/C30H35N3O4S/c1-23(25-15-6-3-7-16-25)31-30(35)27-18-8-9-19-28(27)32-29(34)26-17-10-20-33(22-26)38(36,37)21-11-14-24-12-4-2-5-13-24/h2-9,12-13,15-16,18-19,23,26H,10-11,14,17,20-22H2,1H3,(H,31,35)(H,32,34)/t23-,26+/m0/s1.
What are the key properties of (3R)-N-[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide?
(3R)-N-[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide has a molecular weight of 533.69 g/mol, XLogP of 4.79, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide is sourced from PubChem (CID 94027770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).