N-[(2R)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]piperazin-4-ium-1-carboxamide

C33H42N5O3+ — CID 58107731

IUPACN-[(2R)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]piperazin-4-ium-1-carboxamide
SMILESCCNC(=O)[C@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)N2CC[NH2+]CC2)C1
InChIInChI=1S/C33H41N5O3/c1-2-35-31(40)33(23-25-9-4-3-5-10-25)15-8-18-38(24-33)30(39)29(36-32(41)37-19-16-34-17-20-37)22-26-13-14-27-11-6-7-12-28(27)21-26/h3-7,9-14,21,29,34H,2,8,15-20,22-24H2,1H3,(H,35,40)(H,36,41)/p+1/t29-,33+/m1/s1
InChIKeyDMCINNQJINOWMQ-CPBHLAHYSA-O
MW556.73 g/mol
LogP2.33
Rot. Bonds8

About N-[(2R)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]piperazin-4-ium-1-carboxamide

N-[(2R)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]piperazin-4-ium-1-carboxamide (PubChem CID 58107731) has the molecular formula C33H42N5O3+ and a molecular weight of 556.73 g/mol. Its IUPAC name is N-[(2R)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]piperazin-4-ium-1-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]piperazin-4-ium-1-carboxamide
PubChem CID58107731
Molecular FormulaC33H42N5O3+
Molecular Weight556.73 g/mol
Exact Mass556.33
IUPAC NameN-[(2R)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]piperazin-4-ium-1-carboxamide
SMILESCCNC(=O)[C@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)N2CC[NH2+]CC2)C1
InChIInChI=1S/C33H41N5O3/c1-2-35-31(40)33(23-25-9-4-3-5-10-25)15-8-18-38(24-33)30(39)29(36-32(41)37-19-16-34-17-20-37)22-26-13-14-27-11-6-7-12-28(27)21-26/h3-7,9-14,21,29,34H,2,8,15-20,22-24H2,1H3,(H,35,40)(H,36,41)/p+1/t29-,33+/m1/s1
InChIKeyDMCINNQJINOWMQ-CPBHLAHYSA-O
XLogP2.33
TPSA98.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.73
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-[(2R)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]piperazin-4-ium-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]piperazin-4-ium-1-carboxamide?
The IUPAC name of N-[(2R)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]piperazin-4-ium-1-carboxamide (CID 58107731) is N-[(2R)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]piperazin-4-ium-1-carboxamide.
What is the SMILES notation for N-[(2R)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]piperazin-4-ium-1-carboxamide?
The canonical SMILES for N-[(2R)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]piperazin-4-ium-1-carboxamide is CCNC(=O)[C@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)N2CC[NH2+]CC2)C1.
What is the InChIKey of N-[(2R)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]piperazin-4-ium-1-carboxamide?
The InChIKey is DMCINNQJINOWMQ-CPBHLAHYSA-O. The full InChI is InChI=1S/C33H41N5O3/c1-2-35-31(40)33(23-25-9-4-3-5-10-25)15-8-18-38(24-33)30(39)29(36-32(41)37-19-16-34-17-20-37)22-26-13-14-27-11-6-7-12-28(27)21-26/h3-7,9-14,21,29,34H,2,8,15-20,22-24H2,1H3,(H,35,40)(H,36,41)/p+1/t29-,33+/m1/s1.
What are the key properties of N-[(2R)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]piperazin-4-ium-1-carboxamide?
N-[(2R)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]piperazin-4-ium-1-carboxamide has a molecular weight of 556.73 g/mol, XLogP of 2.33, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]piperazin-4-ium-1-carboxamide is sourced from PubChem (CID 58107731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).