methyl 4-[(1S)-1-[2-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propan-2-ylcarbamoyloxy]butyl]benzoate

C29H32N2O5S — CID 59544827

IUPACmethyl 4-[(1S)-1-[2-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propan-2-ylcarbamoyloxy]butyl]benzoate
SMILESCCC[C@H](OC(=O)NC(C)(C)c1ccc(C(=O)Nc2ccccc2S)cc1)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C29H32N2O5S/c1-5-8-24(19-11-13-21(14-12-19)27(33)35-4)36-28(34)31-29(2,3)22-17-15-20(16-18-22)26(32)30-23-9-6-7-10-25(23)37/h6-7,9-18,24,37H,5,8H2,1-4H3,(H,30,32)(H,31,34)/t24-/m0/s1
InChIKeyPTQVJKJFSNCJCL-DEOSSOPVSA-N
MW520.65 g/mol
LogP6.52
Rot. Bonds9

About methyl 4-[(1S)-1-[2-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propan-2-ylcarbamoyloxy]butyl]benzoate

methyl 4-[(1S)-1-[2-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propan-2-ylcarbamoyloxy]butyl]benzoate (PubChem CID 59544827) has the molecular formula C29H32N2O5S and a molecular weight of 520.65 g/mol. Its IUPAC name is methyl 4-[(1S)-1-[2-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propan-2-ylcarbamoyloxy]butyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S)-1-[2-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propan-2-ylcarbamoyloxy]butyl]benzoate
PubChem CID59544827
Molecular FormulaC29H32N2O5S
Molecular Weight520.65 g/mol
Exact Mass520.20
IUPAC Namemethyl 4-[(1S)-1-[2-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propan-2-ylcarbamoyloxy]butyl]benzoate
SMILESCCC[C@H](OC(=O)NC(C)(C)c1ccc(C(=O)Nc2ccccc2S)cc1)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C29H32N2O5S/c1-5-8-24(19-11-13-21(14-12-19)27(33)35-4)36-28(34)31-29(2,3)22-17-15-20(16-18-22)26(32)30-23-9-6-7-10-25(23)37/h6-7,9-18,24,37H,5,8H2,1-4H3,(H,30,32)(H,31,34)/t24-/m0/s1
InChIKeyPTQVJKJFSNCJCL-DEOSSOPVSA-N
XLogP6.52
TPSA93.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.65
LogP ≤ 56.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 methyl 4-[(1S)-1-[2-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propan-2-ylcarbamoyloxy]butyl]benzoate?
The IUPAC name of methyl 4-[(1S)-1-[2-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propan-2-ylcarbamoyloxy]butyl]benzoate (CID 59544827) is methyl 4-[(1S)-1-[2-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propan-2-ylcarbamoyloxy]butyl]benzoate.
What is the SMILES notation for methyl 4-[(1S)-1-[2-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propan-2-ylcarbamoyloxy]butyl]benzoate?
The canonical SMILES for methyl 4-[(1S)-1-[2-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propan-2-ylcarbamoyloxy]butyl]benzoate is CCC[C@H](OC(=O)NC(C)(C)c1ccc(C(=O)Nc2ccccc2S)cc1)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(1S)-1-[2-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propan-2-ylcarbamoyloxy]butyl]benzoate?
The InChIKey is PTQVJKJFSNCJCL-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H32N2O5S/c1-5-8-24(19-11-13-21(14-12-19)27(33)35-4)36-28(34)31-29(2,3)22-17-15-20(16-18-22)26(32)30-23-9-6-7-10-25(23)37/h6-7,9-18,24,37H,5,8H2,1-4H3,(H,30,32)(H,31,34)/t24-/m0/s1.
What are the key properties of methyl 4-[(1S)-1-[2-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propan-2-ylcarbamoyloxy]butyl]benzoate?
methyl 4-[(1S)-1-[2-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propan-2-ylcarbamoyloxy]butyl]benzoate has a molecular weight of 520.65 g/mol, XLogP of 6.52, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S)-1-[2-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propan-2-ylcarbamoyloxy]butyl]benzoate is sourced from PubChem (CID 59544827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).