(2R,3R,4R,5R)-2,5-bis[(3-bromophenyl)methoxy]-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-[(1S)-4-methoxy-3-oxo-1,2-dihydroinden-1-yl]hexanediamide

C39H38Br2N2O9 — CID 11593095

IUPAC(2R,3R,4R,5R)-2,5-bis[(3-bromophenyl)methoxy]-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-[(1S)-4-methoxy-3-oxo-1,2-dihydroinden-1-yl]hexanediamide
SMILESCOc1cccc2c1C(=O)C[C@@H]2NC(=O)[C@H](OCc1cccc(Br)c1)[C@H](O)[C@@H](O)[C@@H](OCc1cccc(Br)c1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C39H38Br2N2O9/c1-50-31-14-6-13-27-28(18-29(44)32(27)31)42-38(48)36(51-19-21-7-4-10-24(40)15-21)34(46)35(47)37(52-20-22-8-5-11-25(41)16-22)39(49)43-33-26-12-3-2-9-23(26)17-30(33)45/h2-16,28,30,33-37,45-47H,17-20H2,1H3,(H,42,48)(H,43,49)/t28-,30+,33-,34+,35+,36+,37+/m0/s1
InChIKeyOBYWZOSJDGNULF-XSYGNUIGSA-N
MW838.55 g/mol
LogP4.63
Rot. Bonds14

About (2R,3R,4R,5R)-2,5-bis[(3-bromophenyl)methoxy]-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-[(1S)-4-methoxy-3-oxo-1,2-dihydroinden-1-yl]hexanediamide

(2R,3R,4R,5R)-2,5-bis[(3-bromophenyl)methoxy]-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-[(1S)-4-methoxy-3-oxo-1,2-dihydroinden-1-yl]hexanediamide (PubChem CID 11593095) has the molecular formula C39H38Br2N2O9 and a molecular weight of 838.55 g/mol. Its IUPAC name is (2R,3R,4R,5R)-2,5-bis[(3-bromophenyl)methoxy]-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-[(1S)-4-methoxy-3-oxo-1,2-dihydroinden-1-yl]hexanediamide.

Molecular Properties

Compound Name(2R,3R,4R,5R)-2,5-bis[(3-bromophenyl)methoxy]-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-[(1S)-4-methoxy-3-oxo-1,2-dihydroinden-1-yl]hexanediamide
PubChem CID11593095
Molecular FormulaC39H38Br2N2O9
Molecular Weight838.55 g/mol
Exact Mass836.09
IUPAC Name(2R,3R,4R,5R)-2,5-bis[(3-bromophenyl)methoxy]-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-[(1S)-4-methoxy-3-oxo-1,2-dihydroinden-1-yl]hexanediamide
SMILESCOc1cccc2c1C(=O)C[C@@H]2NC(=O)[C@H](OCc1cccc(Br)c1)[C@H](O)[C@@H](O)[C@@H](OCc1cccc(Br)c1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C39H38Br2N2O9/c1-50-31-14-6-13-27-28(18-29(44)32(27)31)42-38(48)36(51-19-21-7-4-10-24(40)15-21)34(46)35(47)37(52-20-22-8-5-11-25(41)16-22)39(49)43-33-26-12-3-2-9-23(26)17-30(33)45/h2-16,28,30,33-37,45-47H,17-20H2,1H3,(H,42,48)(H,43,49)/t28-,30+,33-,34+,35+,36+,37+/m0/s1
InChIKeyOBYWZOSJDGNULF-XSYGNUIGSA-N
XLogP4.63
TPSA163.65 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500838.55
LogP ≤ 54.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (2R,3R,4R,5R)-2,5-bis[(3-bromophenyl)methoxy]-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-[(1S)-4-methoxy-3-oxo-1,2-dihydroinden-1-yl]hexanediamide with MolForge

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Related Compounds

(2R,3R,4R,5R)-2,5-bis[(3-fluorophenyl)methoxy]-3,4-dihydroxy-N,N'-bis[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]hexanediamide
CID 11331426
(2S,3R,4R,5S)-3,4-dihydroxy-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-2,5-bis(phenylmethoxy)hexanediamide
CID 46936933
N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-7-methoxy-1-benzofuran-2-carboxamide
CID 111696335
(2S,6S)-4-hydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,6-bis(phenylmethoxy)heptanediamide
CID 10794328
(2R)-3,4-dihydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-N'-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-5-[[3-(1,3-thiazol-2-yl)phenyl]methoxy]-2-[[4-(1,3-thiazol-2-yl)phenyl]methoxy]hexanediamide
CID 58657646
(2R,3R,4R,5R)-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-oxo-6-[2-(3-phenylpropanoyl)hydrazinyl]-2,5-bis(prop-2-enoxy)hexanamide
CID 11541427
3-bromo-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)benzamide
CID 61368559
(2R,3S,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,5-bis(2-phenylethyl)hexanediamide
CID 5327434
(2R,3R,4R)-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-[(2R,11E)-3-oxo-1-oxa-4-azacyclotridec-11-en-2-yl]-2-phenylmethoxybutanamide
CID 11848168
3-fluoro-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-4-methoxybenzamide
CID 110903576
[3-[(1S,2R)-1-[[(2R,3R,4R,5R)-6-[[(1S,2R)-2-[3-[(2S,3S)-2-amino-3-methylpentanoyl]oxypropanoyl]-2,3-dihydro-1H-inden-1-yl]amino]-3,4-dihydroxy-6-oxo-2,5-bis(phenylmethoxy)hexanoyl]amino]-2,3-dihydro-1H-inden-2-yl]-3-oxopropyl] (2S,3S)-2-amino-3-methylpentanoate
CID 23387440
N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-methoxythiophene-2-carboxamide
CID 96526031

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-2,5-bis[(3-bromophenyl)methoxy]-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-[(1S)-4-methoxy-3-oxo-1,2-dihydroinden-1-yl]hexanediamide?
The IUPAC name of (2R,3R,4R,5R)-2,5-bis[(3-bromophenyl)methoxy]-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-[(1S)-4-methoxy-3-oxo-1,2-dihydroinden-1-yl]hexanediamide (CID 11593095) is (2R,3R,4R,5R)-2,5-bis[(3-bromophenyl)methoxy]-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-[(1S)-4-methoxy-3-oxo-1,2-dihydroinden-1-yl]hexanediamide.
What is the SMILES notation for (2R,3R,4R,5R)-2,5-bis[(3-bromophenyl)methoxy]-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-[(1S)-4-methoxy-3-oxo-1,2-dihydroinden-1-yl]hexanediamide?
The canonical SMILES for (2R,3R,4R,5R)-2,5-bis[(3-bromophenyl)methoxy]-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-[(1S)-4-methoxy-3-oxo-1,2-dihydroinden-1-yl]hexanediamide is COc1cccc2c1C(=O)C[C@@H]2NC(=O)[C@H](OCc1cccc(Br)c1)[C@H](O)[C@@H](O)[C@@H](OCc1cccc(Br)c1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.
What is the InChIKey of (2R,3R,4R,5R)-2,5-bis[(3-bromophenyl)methoxy]-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-[(1S)-4-methoxy-3-oxo-1,2-dihydroinden-1-yl]hexanediamide?
The InChIKey is OBYWZOSJDGNULF-XSYGNUIGSA-N. The full InChI is InChI=1S/C39H38Br2N2O9/c1-50-31-14-6-13-27-28(18-29(44)32(27)31)42-38(48)36(51-19-21-7-4-10-24(40)15-21)34(46)35(47)37(52-20-22-8-5-11-25(41)16-22)39(49)43-33-26-12-3-2-9-23(26)17-30(33)45/h2-16,28,30,33-37,45-47H,17-20H2,1H3,(H,42,48)(H,43,49)/t28-,30+,33-,34+,35+,36+,37+/m0/s1.
What are the key properties of (2R,3R,4R,5R)-2,5-bis[(3-bromophenyl)methoxy]-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-[(1S)-4-methoxy-3-oxo-1,2-dihydroinden-1-yl]hexanediamide?
(2R,3R,4R,5R)-2,5-bis[(3-bromophenyl)methoxy]-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-[(1S)-4-methoxy-3-oxo-1,2-dihydroinden-1-yl]hexanediamide has a molecular weight of 838.55 g/mol, XLogP of 4.63, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-2,5-bis[(3-bromophenyl)methoxy]-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-[(1S)-4-methoxy-3-oxo-1,2-dihydroinden-1-yl]hexanediamide is sourced from PubChem (CID 11593095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).