(2S)-2-[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]sulfanyl-N-(4-phenylmethoxyphenyl)propanamide

C32H32N2O4S — CID 98384376

IUPAC(2S)-2-[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]sulfanyl-N-(4-phenylmethoxyphenyl)propanamide
SMILESC[C@H](S[C@@H](C)C(=O)Nc1ccc(OCc2ccccc2)cc1)C(=O)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C32H32N2O4S/c1-23(31(35)33-27-13-17-29(18-14-27)37-21-25-9-5-3-6-10-25)39-24(2)32(36)34-28-15-19-30(20-16-28)38-22-26-11-7-4-8-12-26/h3-20,23-24H,21-22H2,1-2H3,(H,33,35)(H,34,36)/t23-,24-/m0/s1
InChIKeyOWWGFDAUHMEDKL-ZEQRLZLVSA-N
MW540.69 g/mol
LogP6.93
Rot. Bonds12

About (2S)-2-[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]sulfanyl-N-(4-phenylmethoxyphenyl)propanamide

(2S)-2-[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]sulfanyl-N-(4-phenylmethoxyphenyl)propanamide (PubChem CID 98384376) has the molecular formula C32H32N2O4S and a molecular weight of 540.69 g/mol. Its IUPAC name is (2S)-2-[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]sulfanyl-N-(4-phenylmethoxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]sulfanyl-N-(4-phenylmethoxyphenyl)propanamide
PubChem CID98384376
Molecular FormulaC32H32N2O4S
Molecular Weight540.69 g/mol
Exact Mass540.21
IUPAC Name(2S)-2-[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]sulfanyl-N-(4-phenylmethoxyphenyl)propanamide
SMILESC[C@H](S[C@@H](C)C(=O)Nc1ccc(OCc2ccccc2)cc1)C(=O)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C32H32N2O4S/c1-23(31(35)33-27-13-17-29(18-14-27)37-21-25-9-5-3-6-10-25)39-24(2)32(36)34-28-15-19-30(20-16-28)38-22-26-11-7-4-8-12-26/h3-20,23-24H,21-22H2,1-2H3,(H,33,35)(H,34,36)/t23-,24-/m0/s1
InChIKeyOWWGFDAUHMEDKL-ZEQRLZLVSA-N
XLogP6.93
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.69
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-naphthalen-2-ylsulfanyl-N-(4-phenylmethoxyphenyl)propanamide
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2-amino-N-(4-phenylmethoxyphenyl)pentanamide;hydrochloride
CID 119261538
2-(carbamoylamino)-N-(4-phenylmethoxyphenyl)propanamide
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[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] benzoate
CID 7514975
1-(4-phenylmethoxyphenyl)-3-propan-2-ylurea
CID 110755142
(2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylmethoxyphenyl)propanamide
CID 7866717
(2S)-2-(4-chlorophenoxy)-N-(4-phenylmethoxyphenyl)propanamide
CID 9233741
2-phenoxy-N-(4-phenylmethoxyphenyl)butanamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]sulfanyl-N-(4-phenylmethoxyphenyl)propanamide?
The IUPAC name of (2S)-2-[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]sulfanyl-N-(4-phenylmethoxyphenyl)propanamide (CID 98384376) is (2S)-2-[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]sulfanyl-N-(4-phenylmethoxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]sulfanyl-N-(4-phenylmethoxyphenyl)propanamide?
The canonical SMILES for (2S)-2-[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]sulfanyl-N-(4-phenylmethoxyphenyl)propanamide is C[C@H](S[C@@H](C)C(=O)Nc1ccc(OCc2ccccc2)cc1)C(=O)Nc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (2S)-2-[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]sulfanyl-N-(4-phenylmethoxyphenyl)propanamide?
The InChIKey is OWWGFDAUHMEDKL-ZEQRLZLVSA-N. The full InChI is InChI=1S/C32H32N2O4S/c1-23(31(35)33-27-13-17-29(18-14-27)37-21-25-9-5-3-6-10-25)39-24(2)32(36)34-28-15-19-30(20-16-28)38-22-26-11-7-4-8-12-26/h3-20,23-24H,21-22H2,1-2H3,(H,33,35)(H,34,36)/t23-,24-/m0/s1.
What are the key properties of (2S)-2-[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]sulfanyl-N-(4-phenylmethoxyphenyl)propanamide?
(2S)-2-[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]sulfanyl-N-(4-phenylmethoxyphenyl)propanamide has a molecular weight of 540.69 g/mol, XLogP of 6.93, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]sulfanyl-N-(4-phenylmethoxyphenyl)propanamide is sourced from PubChem (CID 98384376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).