4-[[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]sulfamoyl]benzoic acid

C28H30N2O7S — CID 118334835

IUPAC4-[[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)NC[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1
InChIInChI=1S/C28H30N2O7S/c31-22(17-29-38(36,37)23-12-10-19(11-13-23)28(34)35)15-21(14-18-6-2-1-3-7-18)27(33)30-26-24-9-5-4-8-20(24)16-25(26)32/h1-13,21-22,25-26,29,31-32H,14-17H2,(H,30,33)(H,34,35)/t21-,22+,25-,26+/m1/s1
InChIKeyYDEKMJSDGFMWPJ-GETZNYBYSA-N
MW538.62 g/mol
LogP2.05
Rot. Bonds11

About 4-[[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]sulfamoyl]benzoic acid

4-[[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]sulfamoyl]benzoic acid (PubChem CID 118334835) has the molecular formula C28H30N2O7S and a molecular weight of 538.62 g/mol. Its IUPAC name is 4-[[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]sulfamoyl]benzoic acid
PubChem CID118334835
Molecular FormulaC28H30N2O7S
Molecular Weight538.62 g/mol
Exact Mass538.18
IUPAC Name4-[[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)NC[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1
InChIInChI=1S/C28H30N2O7S/c31-22(17-29-38(36,37)23-12-10-19(11-13-23)28(34)35)15-21(14-18-6-2-1-3-7-18)27(33)30-26-24-9-5-4-8-20(24)16-25(26)32/h1-13,21-22,25-26,29,31-32H,14-17H2,(H,30,33)(H,34,35)/t21-,22+,25-,26+/m1/s1
InChIKeyYDEKMJSDGFMWPJ-GETZNYBYSA-N
XLogP2.05
TPSA153.03 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.62
LogP ≤ 52.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 4-[[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]sulfamoyl]benzoic acid with MolForge

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Related Compounds

2-benzyl-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-5-[(4-propan-2-ylphenyl)sulfonylamino]pentanamide
CID 123549419
(2R,4S)-2-benzyl-5-(2,3-dihydro-1H-inden-5-ylsulfonylamino)-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide
CID 118334911
2-benzyl-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-5-[[2-(trifluoromethyl)phenyl]sulfonylamino]pentanamide
CID 123968423
(2R,6R)-2,6-dibenzyl-4-hydroxy-N,N'-bis[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]heptanediamide
CID 59923169
5-[(4-cyanophenyl)sulfonylamino]-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-2-(2-phenylethyl)pentanamide
CID 123882779
(2R,4S)-5-amino-2-benzyl-4-hydroxy-N-[(1S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide
CID 144626125
N-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-4-ethenylbenzamide
CID 90154704
5-[(4-acetamidophenyl)sulfonylamino]-2-benzyl-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-4-prop-1-en-2-yloxypentanamide
CID 123298962
(2R,4S)-5-[(4-acetylphenyl)sulfonylamino]-2-benzyl-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3,6,7-tetrahydro-1H-inden-1-yl]pentanamide
CID 144626203
(2R,4S)-5-[(4-acetylphenyl)sulfonylamino]-2-benzyl-4-methoxy-N-[(1S,2R)-2-methoxy-2,3-dihydro-1H-inden-1-yl]pentanamide
CID 118334929
N-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]cycloheptanecarboxamide
CID 90153982
(2R,4S)-2-benzyl-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-(4-nitrophenyl)sulfonylhexanamide
CID 159660638

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-[[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]sulfamoyl]benzoic acid (CID 118334835) is 4-[[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-[[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]sulfamoyl]benzoic acid is O=C(O)c1ccc(S(=O)(=O)NC[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1.
What is the InChIKey of 4-[[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]sulfamoyl]benzoic acid?
The InChIKey is YDEKMJSDGFMWPJ-GETZNYBYSA-N. The full InChI is InChI=1S/C28H30N2O7S/c31-22(17-29-38(36,37)23-12-10-19(11-13-23)28(34)35)15-21(14-18-6-2-1-3-7-18)27(33)30-26-24-9-5-4-8-20(24)16-25(26)32/h1-13,21-22,25-26,29,31-32H,14-17H2,(H,30,33)(H,34,35)/t21-,22+,25-,26+/m1/s1.
What are the key properties of 4-[[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]sulfamoyl]benzoic acid?
4-[[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]sulfamoyl]benzoic acid has a molecular weight of 538.62 g/mol, XLogP of 2.05, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 118334835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).