(3S)-3-benzyl-1-[(2S)-2-[[1-(3,3-dimethylbutanoyl)-4-methylpiperidine-4-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]-N-ethylpiperidine-3-carboxamide

C41H54N4O4 — CID 70971922

IUPAC(3S)-3-benzyl-1-[(2S)-2-[[1-(3,3-dimethylbutanoyl)-4-methylpiperidine-4-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]-N-ethylpiperidine-3-carboxamide
SMILESCCNC(=O)[C@]1(Cc2ccccc2)CCCN(C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)C2(C)CCN(C(=O)CC(C)(C)C)CC2)C1
InChIInChI=1S/C41H54N4O4/c1-6-42-38(49)41(27-30-13-8-7-9-14-30)19-12-22-45(29-41)36(47)34(26-31-17-18-32-15-10-11-16-33(32)25-31)43-37(48)40(5)20-23-44(24-21-40)35(46)28-39(2,3)4/h7-11,13-18,25,34H,6,12,19-24,26-29H2,1-5H3,(H,42,49)(H,43,48)/t34-,41-/m0/s1
InChIKeyFHKPGMKCJBYUHI-GVICWXJLSA-N
MW666.91 g/mol
LogP5.92
Rot. Bonds10

About (3S)-3-benzyl-1-[(2S)-2-[[1-(3,3-dimethylbutanoyl)-4-methylpiperidine-4-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]-N-ethylpiperidine-3-carboxamide

(3S)-3-benzyl-1-[(2S)-2-[[1-(3,3-dimethylbutanoyl)-4-methylpiperidine-4-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]-N-ethylpiperidine-3-carboxamide (PubChem CID 70971922) has the molecular formula C41H54N4O4 and a molecular weight of 666.91 g/mol. Its IUPAC name is (3S)-3-benzyl-1-[(2S)-2-[[1-(3,3-dimethylbutanoyl)-4-methylpiperidine-4-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]-N-ethylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-3-benzyl-1-[(2S)-2-[[1-(3,3-dimethylbutanoyl)-4-methylpiperidine-4-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]-N-ethylpiperidine-3-carboxamide
PubChem CID70971922
Molecular FormulaC41H54N4O4
Molecular Weight666.91 g/mol
Exact Mass666.41
IUPAC Name(3S)-3-benzyl-1-[(2S)-2-[[1-(3,3-dimethylbutanoyl)-4-methylpiperidine-4-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]-N-ethylpiperidine-3-carboxamide
SMILESCCNC(=O)[C@]1(Cc2ccccc2)CCCN(C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)C2(C)CCN(C(=O)CC(C)(C)C)CC2)C1
InChIInChI=1S/C41H54N4O4/c1-6-42-38(49)41(27-30-13-8-7-9-14-30)19-12-22-45(29-41)36(47)34(26-31-17-18-32-15-10-11-16-33(32)25-31)43-37(48)40(5)20-23-44(24-21-40)35(46)28-39(2,3)4/h7-11,13-18,25,34H,6,12,19-24,26-29H2,1-5H3,(H,42,49)(H,43,48)/t34-,41-/m0/s1
InChIKeyFHKPGMKCJBYUHI-GVICWXJLSA-N
XLogP5.92
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.91
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-3-benzyl-1-[(2S)-2-[[1-(3,3-dimethylbutanoyl)-4-methylpiperidine-4-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]-N-ethylpiperidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzyl-1-[(2S)-2-[[1-(3,3-dimethylbutanoyl)-4-methylpiperidine-4-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]-N-ethylpiperidine-3-carboxamide?
The IUPAC name of (3S)-3-benzyl-1-[(2S)-2-[[1-(3,3-dimethylbutanoyl)-4-methylpiperidine-4-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]-N-ethylpiperidine-3-carboxamide (CID 70971922) is (3S)-3-benzyl-1-[(2S)-2-[[1-(3,3-dimethylbutanoyl)-4-methylpiperidine-4-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]-N-ethylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-3-benzyl-1-[(2S)-2-[[1-(3,3-dimethylbutanoyl)-4-methylpiperidine-4-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]-N-ethylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-3-benzyl-1-[(2S)-2-[[1-(3,3-dimethylbutanoyl)-4-methylpiperidine-4-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]-N-ethylpiperidine-3-carboxamide is CCNC(=O)[C@]1(Cc2ccccc2)CCCN(C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)C2(C)CCN(C(=O)CC(C)(C)C)CC2)C1.
What is the InChIKey of (3S)-3-benzyl-1-[(2S)-2-[[1-(3,3-dimethylbutanoyl)-4-methylpiperidine-4-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]-N-ethylpiperidine-3-carboxamide?
The InChIKey is FHKPGMKCJBYUHI-GVICWXJLSA-N. The full InChI is InChI=1S/C41H54N4O4/c1-6-42-38(49)41(27-30-13-8-7-9-14-30)19-12-22-45(29-41)36(47)34(26-31-17-18-32-15-10-11-16-33(32)25-31)43-37(48)40(5)20-23-44(24-21-40)35(46)28-39(2,3)4/h7-11,13-18,25,34H,6,12,19-24,26-29H2,1-5H3,(H,42,49)(H,43,48)/t34-,41-/m0/s1.
What are the key properties of (3S)-3-benzyl-1-[(2S)-2-[[1-(3,3-dimethylbutanoyl)-4-methylpiperidine-4-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]-N-ethylpiperidine-3-carboxamide?
(3S)-3-benzyl-1-[(2S)-2-[[1-(3,3-dimethylbutanoyl)-4-methylpiperidine-4-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]-N-ethylpiperidine-3-carboxamide has a molecular weight of 666.91 g/mol, XLogP of 5.92, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-benzyl-1-[(2S)-2-[[1-(3,3-dimethylbutanoyl)-4-methylpiperidine-4-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]-N-ethylpiperidine-3-carboxamide is sourced from PubChem (CID 70971922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).