(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

C29H34N2O6S — CID 144626203

IUPAC(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
SMILESCC(=O)c1ccc(S(=O)(=O)NC[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2C3=C(C=CCC3)C[C@H]2O)cc1
InChIInChI=1S/C29H34N2O6S/c1-19(32)21-11-13-25(14-12-21)38(36,37)30-18-24(33)16-23(15-20-7-3-2-4-8-20)29(35)31-28-26-10-6-5-9-22(26)17-27(28)34/h2-5,7-9,11-14,23-24,27-28,30,33-34H,6,10,15-18H2,1H3,(H,31,35)/t23-,24+,27-,28+/m1/s1
InChIKeyKBLDZSOWQCPDEQ-CUFBHMEESA-N
MW538.67 g/mol
LogP2.67
Rot. Bonds11

About (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

(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 (PubChem CID 144626203) has the molecular formula C29H34N2O6S and a molecular weight of 538.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID144626203
Molecular FormulaC29H34N2O6S
Molecular Weight538.67 g/mol
Exact Mass538.21
IUPAC Name(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
SMILESCC(=O)c1ccc(S(=O)(=O)NC[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2C3=C(C=CCC3)C[C@H]2O)cc1
InChIInChI=1S/C29H34N2O6S/c1-19(32)21-11-13-25(14-12-21)38(36,37)30-18-24(33)16-23(15-20-7-3-2-4-8-20)29(35)31-28-26-10-6-5-9-22(26)17-27(28)34/h2-5,7-9,11-14,23-24,27-28,30,33-34H,6,10,15-18H2,1H3,(H,31,35)/t23-,24+,27-,28+/m1/s1
InChIKeyKBLDZSOWQCPDEQ-CUFBHMEESA-N
XLogP2.67
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.67
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

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
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
(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
(2R,4S)-2-benzyl-5-[(4-chlorophenyl)sulfonylamino]-4-hydroxy-N-[(1S,3Z,5Z,9R)-9-hydroxy-7-methylidenecyclonona-3,5-dien-1-yl]pentanamide
CID 118337803
2-benzyl-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-5-[[2-(trifluoromethyl)phenyl]sulfonylamino]pentanamide
CID 123968423
2-benzyl-4-hydroxy-N-(2-hydroxy-2,3,4,5-tetrahydro-1H-inden-1-yl)-5-(phenylsulfanylamino)pentanamide
CID 144626047
5-[(4-cyanophenyl)sulfonylamino]-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-2-(2-phenylethyl)pentanamide
CID 123882779
(2R,4S)-N,2-dibenzyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide
CID 118334855
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,6R)-2,6-dibenzyl-4-hydroxy-N,N'-bis[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]heptanediamide
CID 59923169
(2S,4S)-2-benzyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]-N-piperidin-1-ylpentanamide
CID 118334859

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)c1ccc(S(=O)(=O)NC[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2C3=C(C=CCC3)C[C@H]2O)cc1.
What is the InChIKey of (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?
The InChIKey is KBLDZSOWQCPDEQ-CUFBHMEESA-N. The full InChI is InChI=1S/C29H34N2O6S/c1-19(32)21-11-13-25(14-12-21)38(36,37)30-18-24(33)16-23(15-20-7-3-2-4-8-20)29(35)31-28-26-10-6-5-9-22(26)17-27(28)34/h2-5,7-9,11-14,23-24,27-28,30,33-34H,6,10,15-18H2,1H3,(H,31,35)/t23-,24+,27-,28+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 538.67 g/mol, XLogP of 2.67, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 144626203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).