(2S,6S)-4-hydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,6-bis(phenylmethoxy)heptanediamide

C39H42N2O7 — CID 10794328

IUPAC(2S,6S)-4-hydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,6-bis(phenylmethoxy)heptanediamide
SMILESO=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](CC(O)C[C@H](OCc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)OCc1ccccc1
InChIInChI=1S/C39H42N2O7/c42-29(21-34(47-23-25-11-3-1-4-12-25)38(45)40-36-30-17-9-7-15-27(30)19-32(36)43)22-35(48-24-26-13-5-2-6-14-26)39(46)41-37-31-18-10-8-16-28(31)20-33(37)44/h1-18,29,32-37,42-44H,19-24H2,(H,40,45)(H,41,46)/t32-,33-,34+,35+,36+,37+/m1/s1
InChIKeyXVLYASZTBYJYHI-OMFBXNERSA-N
MW650.77 g/mol
LogP3.85
Rot. Bonds14

About (2S,6S)-4-hydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,6-bis(phenylmethoxy)heptanediamide

(2S,6S)-4-hydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,6-bis(phenylmethoxy)heptanediamide (PubChem CID 10794328) has the molecular formula C39H42N2O7 and a molecular weight of 650.77 g/mol. Its IUPAC name is (2S,6S)-4-hydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,6-bis(phenylmethoxy)heptanediamide.

Molecular Properties

Compound Name(2S,6S)-4-hydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,6-bis(phenylmethoxy)heptanediamide
PubChem CID10794328
Molecular FormulaC39H42N2O7
Molecular Weight650.77 g/mol
Exact Mass650.30
IUPAC Name(2S,6S)-4-hydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,6-bis(phenylmethoxy)heptanediamide
SMILESO=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](CC(O)C[C@H](OCc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)OCc1ccccc1
InChIInChI=1S/C39H42N2O7/c42-29(21-34(47-23-25-11-3-1-4-12-25)38(45)40-36-30-17-9-7-15-27(30)19-32(36)43)22-35(48-24-26-13-5-2-6-14-26)39(46)41-37-31-18-10-8-16-28(31)20-33(37)44/h1-18,29,32-37,42-44H,19-24H2,(H,40,45)(H,41,46)/t32-,33-,34+,35+,36+,37+/m1/s1
InChIKeyXVLYASZTBYJYHI-OMFBXNERSA-N
XLogP3.85
TPSA137.35 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.77
LogP ≤ 53.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,6R)-2,6-dibenzyl-4-hydroxy-N,N'-bis[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]heptanediamide
CID 59923169
benzyl N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate
CID 15896226
(2R,4S)-5-amino-2-benzyl-4-hydroxy-N-[(1S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide
CID 144626125
(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,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
(2S)-2-hydroxy-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-phenylacetamide
CID 97237159
2-ethoxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-2-phenylacetamide
CID 136518623
(2R,4R)-2-benzyl-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-(2-phenylphenyl)pentanamide
CID 10278160
2-ethyl-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanamide
CID 103870017
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-phenylpropanamide
CID 10858934
N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-phenylpropanamide
CID 70273214

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-4-hydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,6-bis(phenylmethoxy)heptanediamide?
The IUPAC name of (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) is (2S,6S)-4-hydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,6-bis(phenylmethoxy)heptanediamide.
What is the SMILES notation for (2S,6S)-4-hydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,6-bis(phenylmethoxy)heptanediamide?
The canonical SMILES for (2S,6S)-4-hydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,6-bis(phenylmethoxy)heptanediamide is O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](CC(O)C[C@H](OCc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)OCc1ccccc1.
What is the InChIKey of (2S,6S)-4-hydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,6-bis(phenylmethoxy)heptanediamide?
The InChIKey is XVLYASZTBYJYHI-OMFBXNERSA-N. The full InChI is InChI=1S/C39H42N2O7/c42-29(21-34(47-23-25-11-3-1-4-12-25)38(45)40-36-30-17-9-7-15-27(30)19-32(36)43)22-35(48-24-26-13-5-2-6-14-26)39(46)41-37-31-18-10-8-16-28(31)20-33(37)44/h1-18,29,32-37,42-44H,19-24H2,(H,40,45)(H,41,46)/t32-,33-,34+,35+,36+,37+/m1/s1.
What are the key properties of (2S,6S)-4-hydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,6-bis(phenylmethoxy)heptanediamide?
(2S,6S)-4-hydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,6-bis(phenylmethoxy)heptanediamide has a molecular weight of 650.77 g/mol, XLogP of 3.85, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-4-hydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,6-bis(phenylmethoxy)heptanediamide is sourced from PubChem (CID 10794328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).