N-[(2S,3S)-3-[[2-(3-chlorophenoxy)acetyl]amino]-2-hydroxy-4-phenylbutyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide

C33H40ClN3O5 — CID 6539260

IUPACN-[(2S,3S)-3-[[2-(3-chlorophenoxy)acetyl]amino]-2-hydroxy-4-phenylbutyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
SMILESCOc1ccc(CCN(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)COc2cccc(Cl)c2)C(=O)C2CCNCC2)cc1
InChIInChI=1S/C33H40ClN3O5/c1-41-28-12-10-24(11-13-28)16-19-37(33(40)26-14-17-35-18-15-26)22-31(38)30(20-25-6-3-2-4-7-25)36-32(39)23-42-29-9-5-8-27(34)21-29/h2-13,21,26,30-31,35,38H,14-20,22-23H2,1H3,(H,36,39)/t30-,31-/m0/s1
InChIKeyZQABXXSHOAVMAW-CONSDPRKSA-N
MW594.15 g/mol
LogP3.89
Rot. Bonds14

About N-[(2S,3S)-3-[[2-(3-chlorophenoxy)acetyl]amino]-2-hydroxy-4-phenylbutyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide

N-[(2S,3S)-3-[[2-(3-chlorophenoxy)acetyl]amino]-2-hydroxy-4-phenylbutyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide (PubChem CID 6539260) has the molecular formula C33H40ClN3O5 and a molecular weight of 594.15 g/mol. Its IUPAC name is N-[(2S,3S)-3-[[2-(3-chlorophenoxy)acetyl]amino]-2-hydroxy-4-phenylbutyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S,3S)-3-[[2-(3-chlorophenoxy)acetyl]amino]-2-hydroxy-4-phenylbutyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
PubChem CID6539260
Molecular FormulaC33H40ClN3O5
Molecular Weight594.15 g/mol
Exact Mass593.27
IUPAC NameN-[(2S,3S)-3-[[2-(3-chlorophenoxy)acetyl]amino]-2-hydroxy-4-phenylbutyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
SMILESCOc1ccc(CCN(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)COc2cccc(Cl)c2)C(=O)C2CCNCC2)cc1
InChIInChI=1S/C33H40ClN3O5/c1-41-28-12-10-24(11-13-28)16-19-37(33(40)26-14-17-35-18-15-26)22-31(38)30(20-25-6-3-2-4-7-25)36-32(39)23-42-29-9-5-8-27(34)21-29/h2-13,21,26,30-31,35,38H,14-20,22-23H2,1H3,(H,36,39)/t30-,31-/m0/s1
InChIKeyZQABXXSHOAVMAW-CONSDPRKSA-N
XLogP3.89
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.15
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-3-[[2-(3-chlorophenoxy)acetyl]amino]-2-hydroxy-4-phenylbutyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide?
The IUPAC name of N-[(2S,3S)-3-[[2-(3-chlorophenoxy)acetyl]amino]-2-hydroxy-4-phenylbutyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide (CID 6539260) is N-[(2S,3S)-3-[[2-(3-chlorophenoxy)acetyl]amino]-2-hydroxy-4-phenylbutyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[(2S,3S)-3-[[2-(3-chlorophenoxy)acetyl]amino]-2-hydroxy-4-phenylbutyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide?
The canonical SMILES for N-[(2S,3S)-3-[[2-(3-chlorophenoxy)acetyl]amino]-2-hydroxy-4-phenylbutyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide is COc1ccc(CCN(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)COc2cccc(Cl)c2)C(=O)C2CCNCC2)cc1.
What is the InChIKey of N-[(2S,3S)-3-[[2-(3-chlorophenoxy)acetyl]amino]-2-hydroxy-4-phenylbutyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide?
The InChIKey is ZQABXXSHOAVMAW-CONSDPRKSA-N. The full InChI is InChI=1S/C33H40ClN3O5/c1-41-28-12-10-24(11-13-28)16-19-37(33(40)26-14-17-35-18-15-26)22-31(38)30(20-25-6-3-2-4-7-25)36-32(39)23-42-29-9-5-8-27(34)21-29/h2-13,21,26,30-31,35,38H,14-20,22-23H2,1H3,(H,36,39)/t30-,31-/m0/s1.
What are the key properties of N-[(2S,3S)-3-[[2-(3-chlorophenoxy)acetyl]amino]-2-hydroxy-4-phenylbutyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide?
N-[(2S,3S)-3-[[2-(3-chlorophenoxy)acetyl]amino]-2-hydroxy-4-phenylbutyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide has a molecular weight of 594.15 g/mol, XLogP of 3.89, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-3-[[2-(3-chlorophenoxy)acetyl]amino]-2-hydroxy-4-phenylbutyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 6539260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).