[(S)-phenyl(pyridin-3-yl)methyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate

C29H27N3O3S — CID 59544690

IUPAC[(S)-phenyl(pyridin-3-yl)methyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate
SMILESCC[C@H](NC(=O)O[C@@H](c1ccccc1)c1cccnc1)c1ccc(C(=O)Nc2ccccc2S)cc1
InChIInChI=1S/C29H27N3O3S/c1-2-24(20-14-16-22(17-15-20)28(33)31-25-12-6-7-13-26(25)36)32-29(34)35-27(21-9-4-3-5-10-21)23-11-8-18-30-19-23/h3-19,24,27,36H,2H2,1H3,(H,31,33)(H,32,34)/t24-,27-/m0/s1
InChIKeyPYRAQPSVFMHKPG-IGKIAQTJSA-N
MW497.62 g/mol
LogP6.59
Rot. Bonds8

About [(S)-phenyl(pyridin-3-yl)methyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate

[(S)-phenyl(pyridin-3-yl)methyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate (PubChem CID 59544690) has the molecular formula C29H27N3O3S and a molecular weight of 497.62 g/mol. Its IUPAC name is [(S)-phenyl(pyridin-3-yl)methyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate.

Molecular Properties

Compound Name[(S)-phenyl(pyridin-3-yl)methyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate
PubChem CID59544690
Molecular FormulaC29H27N3O3S
Molecular Weight497.62 g/mol
Exact Mass497.18
IUPAC Name[(S)-phenyl(pyridin-3-yl)methyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate
SMILESCC[C@H](NC(=O)O[C@@H](c1ccccc1)c1cccnc1)c1ccc(C(=O)Nc2ccccc2S)cc1
InChIInChI=1S/C29H27N3O3S/c1-2-24(20-14-16-22(17-15-20)28(33)31-25-12-6-7-13-26(25)36)32-29(34)35-27(21-9-4-3-5-10-21)23-11-8-18-30-19-23/h3-19,24,27,36H,2H2,1H3,(H,31,33)(H,32,34)/t24-,27-/m0/s1
InChIKeyPYRAQPSVFMHKPG-IGKIAQTJSA-N
XLogP6.59
TPSA80.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.62
LogP ≤ 56.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(S)-phenyl(pyridin-3-yl)methyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate?
The IUPAC name of [(S)-phenyl(pyridin-3-yl)methyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate (CID 59544690) is [(S)-phenyl(pyridin-3-yl)methyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate.
What is the SMILES notation for [(S)-phenyl(pyridin-3-yl)methyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate?
The canonical SMILES for [(S)-phenyl(pyridin-3-yl)methyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate is CC[C@H](NC(=O)O[C@@H](c1ccccc1)c1cccnc1)c1ccc(C(=O)Nc2ccccc2S)cc1.
What is the InChIKey of [(S)-phenyl(pyridin-3-yl)methyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate?
The InChIKey is PYRAQPSVFMHKPG-IGKIAQTJSA-N. The full InChI is InChI=1S/C29H27N3O3S/c1-2-24(20-14-16-22(17-15-20)28(33)31-25-12-6-7-13-26(25)36)32-29(34)35-27(21-9-4-3-5-10-21)23-11-8-18-30-19-23/h3-19,24,27,36H,2H2,1H3,(H,31,33)(H,32,34)/t24-,27-/m0/s1.
What are the key properties of [(S)-phenyl(pyridin-3-yl)methyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate?
[(S)-phenyl(pyridin-3-yl)methyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate has a molecular weight of 497.62 g/mol, XLogP of 6.59, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-phenyl(pyridin-3-yl)methyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate is sourced from PubChem (CID 59544690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).