benzyl (3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]butanoate

C29H27N5O7S — CID 90671555

IUPACbenzyl (3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]butanoate
SMILESO=C(C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)OCc1ccccc1
InChIInChI=1S/C29H27N5O7S/c35-26(40-19-21-8-3-1-4-9-21)18-25(33-29(37)41-20-22-10-5-2-6-11-22)27(36)32-23-12-14-24(15-13-23)42(38,39)34-28-30-16-7-17-31-28/h1-17,25H,18-20H2,(H,32,36)(H,33,37)(H,30,31,34)/t25-/m0/s1
InChIKeyOKGGPYZWGWVHMO-VWLOTQADSA-N
MW589.63 g/mol
LogP3.64
Rot. Bonds12

About benzyl (3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]butanoate

benzyl (3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]butanoate (PubChem CID 90671555) has the molecular formula C29H27N5O7S and a molecular weight of 589.63 g/mol. Its IUPAC name is benzyl (3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]butanoate.

Molecular Properties

Compound Namebenzyl (3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]butanoate
PubChem CID90671555
Molecular FormulaC29H27N5O7S
Molecular Weight589.63 g/mol
Exact Mass589.16
IUPAC Namebenzyl (3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]butanoate
SMILESO=C(C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)OCc1ccccc1
InChIInChI=1S/C29H27N5O7S/c35-26(40-19-21-8-3-1-4-9-21)18-25(33-29(37)41-20-22-10-5-2-6-11-22)27(36)32-23-12-14-24(15-13-23)42(38,39)34-28-30-16-7-17-31-28/h1-17,25H,18-20H2,(H,32,36)(H,33,37)(H,30,31,34)/t25-/m0/s1
InChIKeyOKGGPYZWGWVHMO-VWLOTQADSA-N
XLogP3.64
TPSA165.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.63
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

(3S)-4-anilino-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10854772
4-hydroxy-3,3-dimethyl-2-phenylmethoxy-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide
CID 561959
dibenzyl (2R)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate
CID 99653681
4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoate
CID 53448599
3,3-diphenyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 1164323
2-(4-phenylphenoxy)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 2968466
benzyl N-[(2S)-1-anilino-4-hydroxy-1-oxobutan-2-yl]carbamate
CID 126615842
(4S)-5-(4-methylanilino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 10690521
2-benzylsulfanyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide
CID 92675622
benzyl N-[(2R)-1-oxo-3-phenyl-1-(pyridin-2-ylamino)propan-2-yl]carbamate
CID 1131245
2-(carbamoylamino)-3-phenyl-N-[4-(phenylsulfamoyl)phenyl]propanamide
CID 24638122
benzyl (3R)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 26791006

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]butanoate?
The IUPAC name of benzyl (3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]butanoate (CID 90671555) is benzyl (3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]butanoate.
What is the SMILES notation for benzyl (3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]butanoate?
The canonical SMILES for benzyl (3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]butanoate is O=C(C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)OCc1ccccc1.
What is the InChIKey of benzyl (3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]butanoate?
The InChIKey is OKGGPYZWGWVHMO-VWLOTQADSA-N. The full InChI is InChI=1S/C29H27N5O7S/c35-26(40-19-21-8-3-1-4-9-21)18-25(33-29(37)41-20-22-10-5-2-6-11-22)27(36)32-23-12-14-24(15-13-23)42(38,39)34-28-30-16-7-17-31-28/h1-17,25H,18-20H2,(H,32,36)(H,33,37)(H,30,31,34)/t25-/m0/s1.
What are the key properties of benzyl (3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]butanoate?
benzyl (3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]butanoate has a molecular weight of 589.63 g/mol, XLogP of 3.64, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]butanoate is sourced from PubChem (CID 90671555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).