[(S)-(5-chloro-3-pyridinyl)-phenylmethyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate

C29H26ClN3O3S — CID 59544746

IUPAC[(S)-(5-chloro-3-pyridinyl)-phenylmethyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate
SMILESCC[C@H](NC(=O)O[C@@H](c1ccccc1)c1cncc(Cl)c1)c1ccc(C(=O)Nc2ccccc2S)cc1
InChIInChI=1S/C29H26ClN3O3S/c1-2-24(19-12-14-21(15-13-19)28(34)32-25-10-6-7-11-26(25)37)33-29(35)36-27(20-8-4-3-5-9-20)22-16-23(30)18-31-17-22/h3-18,24,27,37H,2H2,1H3,(H,32,34)(H,33,35)/t24-,27-/m0/s1
InChIKeyWXPZLFIWYAJAHL-IGKIAQTJSA-N
MW532.07 g/mol
LogP7.24
Rot. Bonds8

About [(S)-(5-chloro-3-pyridinyl)-phenylmethyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate

[(S)-(5-chloro-3-pyridinyl)-phenylmethyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate (PubChem CID 59544746) has the molecular formula C29H26ClN3O3S and a molecular weight of 532.07 g/mol. Its IUPAC name is [(S)-(5-chloro-3-pyridinyl)-phenylmethyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate.

Molecular Properties

Compound Name[(S)-(5-chloro-3-pyridinyl)-phenylmethyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate
PubChem CID59544746
Molecular FormulaC29H26ClN3O3S
Molecular Weight532.07 g/mol
Exact Mass531.14
IUPAC Name[(S)-(5-chloro-3-pyridinyl)-phenylmethyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate
SMILESCC[C@H](NC(=O)O[C@@H](c1ccccc1)c1cncc(Cl)c1)c1ccc(C(=O)Nc2ccccc2S)cc1
InChIInChI=1S/C29H26ClN3O3S/c1-2-24(19-12-14-21(15-13-19)28(34)32-25-10-6-7-11-26(25)37)33-29(35)36-27(20-8-4-3-5-9-20)22-16-23(30)18-31-17-22/h3-18,24,27,37H,2H2,1H3,(H,32,34)(H,33,35)/t24-,27-/m0/s1
InChIKeyWXPZLFIWYAJAHL-IGKIAQTJSA-N
XLogP7.24
TPSA80.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.07
LogP ≤ 57.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[(S)-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]-phenylmethyl] N-[(4-chloro-3-pyridinyl)methyl]carbamate
CID 59544615
1-N,4-N-bis(1-phenylpropyl)benzene-1,4-dicarboxamide
CID 43912072
N-(1-phenylpropyl)-4-propan-2-ylbenzamide
CID 17327920
6-chloro-N-(1-phenylpropyl)pyridine-3-carboxamide
CID 17168005
zinc N-(2-sulfanylphenyl)benzamide
CID 22756062
4-[1-amino-2-oxo-2-[[(1S)-1-phenylpropyl]amino]ethyl]-N-pyridin-4-ylbenzamide
CID 15983905
3-chloro-4-methoxy-N-(2-sulfanylphenyl)benzamide
CID 23968766
N-(2-amino-5-chloro-3-pyridinyl)-4-ethoxybenzamide
CID 29155614
4-fluoro-N-[(1S)-1-phenylpropyl]benzamide
CID 781115
N-(1-phenylpropyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19416921
4-chloro-N-[(1R)-1-(4-methylphenyl)propyl]benzamide
CID 841144
N-(1-phenylpropyl)pyridine-2-carboxamide
CID 5305559

Frequently Asked Questions

What is the IUPAC name of [(S)-(5-chloro-3-pyridinyl)-phenylmethyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate?
The IUPAC name of [(S)-(5-chloro-3-pyridinyl)-phenylmethyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate (CID 59544746) is [(S)-(5-chloro-3-pyridinyl)-phenylmethyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate.
What is the SMILES notation for [(S)-(5-chloro-3-pyridinyl)-phenylmethyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate?
The canonical SMILES for [(S)-(5-chloro-3-pyridinyl)-phenylmethyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate is CC[C@H](NC(=O)O[C@@H](c1ccccc1)c1cncc(Cl)c1)c1ccc(C(=O)Nc2ccccc2S)cc1.
What is the InChIKey of [(S)-(5-chloro-3-pyridinyl)-phenylmethyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate?
The InChIKey is WXPZLFIWYAJAHL-IGKIAQTJSA-N. The full InChI is InChI=1S/C29H26ClN3O3S/c1-2-24(19-12-14-21(15-13-19)28(34)32-25-10-6-7-11-26(25)37)33-29(35)36-27(20-8-4-3-5-9-20)22-16-23(30)18-31-17-22/h3-18,24,27,37H,2H2,1H3,(H,32,34)(H,33,35)/t24-,27-/m0/s1.
What are the key properties of [(S)-(5-chloro-3-pyridinyl)-phenylmethyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate?
[(S)-(5-chloro-3-pyridinyl)-phenylmethyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate has a molecular weight of 532.07 g/mol, XLogP of 7.24, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-(5-chloro-3-pyridinyl)-phenylmethyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate is sourced from PubChem (CID 59544746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).