1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-[1-[(5S)-5-hydroxy-5H-1,2-oxazol-2-yl]-2-methylpropyl]indole-5-carboxamide

C35H43N5O6S — CID 25114135

IUPAC1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-[1-[(5S)-5-hydroxy-5H-1,2-oxazol-2-yl]-2-methylpropyl]indole-5-carboxamide
SMILESCC(C)C(NC(=O)c1ccc2c(ccn2CCC(C)(C)NC[C@H](O)c2cccc(NS(=O)(=O)c3ccccc3)c2)c1)N1C=C[C@@H](O)O1
InChIInChI=1S/C35H43N5O6S/c1-24(2)33(40-19-16-32(42)46-40)37-34(43)27-13-14-30-25(21-27)15-18-39(30)20-17-35(3,4)36-23-31(41)26-9-8-10-28(22-26)38-47(44,45)29-11-6-5-7-12-29/h5-16,18-19,21-22,24,31-33,36,38,41-42H,17,20,23H2,1-4H3,(H,37,43)/t31-,32-,33?/m0/s1
InChIKeyOOHMUAFAODGADD-KOPQTXDBSA-N
MW661.83 g/mol
LogP4.73
Rot. Bonds14

About 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-[1-[(5S)-5-hydroxy-5H-1,2-oxazol-2-yl]-2-methylpropyl]indole-5-carboxamide

1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-[1-[(5S)-5-hydroxy-5H-1,2-oxazol-2-yl]-2-methylpropyl]indole-5-carboxamide (PubChem CID 25114135) has the molecular formula C35H43N5O6S and a molecular weight of 661.83 g/mol. Its IUPAC name is 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-[1-[(5S)-5-hydroxy-5H-1,2-oxazol-2-yl]-2-methylpropyl]indole-5-carboxamide.

Molecular Properties

Compound Name1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-[1-[(5S)-5-hydroxy-5H-1,2-oxazol-2-yl]-2-methylpropyl]indole-5-carboxamide
PubChem CID25114135
Molecular FormulaC35H43N5O6S
Molecular Weight661.83 g/mol
Exact Mass661.29
IUPAC Name1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-[1-[(5S)-5-hydroxy-5H-1,2-oxazol-2-yl]-2-methylpropyl]indole-5-carboxamide
SMILESCC(C)C(NC(=O)c1ccc2c(ccn2CCC(C)(C)NC[C@H](O)c2cccc(NS(=O)(=O)c3ccccc3)c2)c1)N1C=C[C@@H](O)O1
InChIInChI=1S/C35H43N5O6S/c1-24(2)33(40-19-16-32(42)46-40)37-34(43)27-13-14-30-25(21-27)15-18-39(30)20-17-35(3,4)36-23-31(41)26-9-8-10-28(22-26)38-47(44,45)29-11-6-5-7-12-29/h5-16,18-19,21-22,24,31-33,36,38,41-42H,17,20,23H2,1-4H3,(H,37,43)/t31-,32-,33?/m0/s1
InChIKeyOOHMUAFAODGADD-KOPQTXDBSA-N
XLogP4.73
TPSA145.16 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.83
LogP ≤ 54.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-[1-[(5S)-5-hydroxy-5H-1,2-oxazol-2-yl]-2-methylpropyl]indole-5-carboxamide with MolForge

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Related Compounds

methyl (2S)-2-[[1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carbonyl]amino]-3-methylbutanoate
CID 90768919
3-[[1-[3-[[(2S)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carbonyl]amino]propanoic acid
CID 68523937
1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-cyanoindole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 87458798
N-[(2-amino-1,3-thiazol-4-yl)methyl]-1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carboxamide
CID 25117316
[1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indol-5-yl] N-methylcarbamate
CID 69123160
(2S)-2-amino-N-[1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indol-5-yl]-3-methylpentanamide
CID 58875090
[1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indol-5-yl] methyl carbonate;2,2,2-trifluoroacetic acid
CID 69124034
[1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indol-5-yl] N-methylcarbamate;2,2,2-trifluoroacetic acid
CID 69123159
[(1R)-1-[3-(benzenesulfonamido)phenyl]-2-[[4-[5-(cyanocarbamoyl)indol-1-yl]-2-methylbutan-2-yl]amino]ethyl] 2,2,2-trifluoroacetate
CID 174550155
1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-2-(2-morpholin-4-ylethyl)benzimidazole-5-carboxylic acid
CID 69239755
N-[3-[(1R)-2-[[4-(5-aminobenzimidazol-1-yl)-2-methylbutan-2-yl]amino]-1-hydroxyethyl]phenyl]benzenesulfonamide
CID 11533309
(2,2,2-trifluoroacetyl) 1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]benzimidazole-5-carboxylate
CID 87746721

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-[1-[(5S)-5-hydroxy-5H-1,2-oxazol-2-yl]-2-methylpropyl]indole-5-carboxamide?
The IUPAC name of 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-[1-[(5S)-5-hydroxy-5H-1,2-oxazol-2-yl]-2-methylpropyl]indole-5-carboxamide (CID 25114135) is 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-[1-[(5S)-5-hydroxy-5H-1,2-oxazol-2-yl]-2-methylpropyl]indole-5-carboxamide.
What is the SMILES notation for 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-[1-[(5S)-5-hydroxy-5H-1,2-oxazol-2-yl]-2-methylpropyl]indole-5-carboxamide?
The canonical SMILES for 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-[1-[(5S)-5-hydroxy-5H-1,2-oxazol-2-yl]-2-methylpropyl]indole-5-carboxamide is CC(C)C(NC(=O)c1ccc2c(ccn2CCC(C)(C)NC[C@H](O)c2cccc(NS(=O)(=O)c3ccccc3)c2)c1)N1C=C[C@@H](O)O1.
What is the InChIKey of 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-[1-[(5S)-5-hydroxy-5H-1,2-oxazol-2-yl]-2-methylpropyl]indole-5-carboxamide?
The InChIKey is OOHMUAFAODGADD-KOPQTXDBSA-N. The full InChI is InChI=1S/C35H43N5O6S/c1-24(2)33(40-19-16-32(42)46-40)37-34(43)27-13-14-30-25(21-27)15-18-39(30)20-17-35(3,4)36-23-31(41)26-9-8-10-28(22-26)38-47(44,45)29-11-6-5-7-12-29/h5-16,18-19,21-22,24,31-33,36,38,41-42H,17,20,23H2,1-4H3,(H,37,43)/t31-,32-,33?/m0/s1.
What are the key properties of 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-[1-[(5S)-5-hydroxy-5H-1,2-oxazol-2-yl]-2-methylpropyl]indole-5-carboxamide?
1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-[1-[(5S)-5-hydroxy-5H-1,2-oxazol-2-yl]-2-methylpropyl]indole-5-carboxamide has a molecular weight of 661.83 g/mol, XLogP of 4.73, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-[1-[(5S)-5-hydroxy-5H-1,2-oxazol-2-yl]-2-methylpropyl]indole-5-carboxamide is sourced from PubChem (CID 25114135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).