tert-butyl N-[(E,2S,3S,5R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8-(4-hydroxyphenyl)-1-phenyloct-7-en-2-yl]carbamate

C35H42N2O6 — CID 6326387

IUPACtert-butyl N-[(E,2S,3S,5R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8-(4-hydroxyphenyl)-1-phenyloct-7-en-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C/C=C/c1ccc(O)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C35H42N2O6/c1-35(2,3)43-34(42)36-29(20-24-10-5-4-6-11-24)30(39)22-26(14-9-12-23-16-18-27(38)19-17-23)33(41)37-32-28-15-8-7-13-25(28)21-31(32)40/h4-13,15-19,26,29-32,38-40H,14,20-22H2,1-3H3,(H,36,42)(H,37,41)/b12-9+/t26-,29+,30+,31-,32+/m1/s1
InChIKeyCEJZVKZLVAQAHB-XGZUOCAGSA-N
MW586.73 g/mol
LogP5.07
Rot. Bonds11

About tert-butyl N-[(E,2S,3S,5R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8-(4-hydroxyphenyl)-1-phenyloct-7-en-2-yl]carbamate

tert-butyl N-[(E,2S,3S,5R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8-(4-hydroxyphenyl)-1-phenyloct-7-en-2-yl]carbamate (PubChem CID 6326387) has the molecular formula C35H42N2O6 and a molecular weight of 586.73 g/mol. Its IUPAC name is tert-butyl N-[(E,2S,3S,5R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8-(4-hydroxyphenyl)-1-phenyloct-7-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,2S,3S,5R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8-(4-hydroxyphenyl)-1-phenyloct-7-en-2-yl]carbamate
PubChem CID6326387
Molecular FormulaC35H42N2O6
Molecular Weight586.73 g/mol
Exact Mass586.30
IUPAC Nametert-butyl N-[(E,2S,3S,5R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8-(4-hydroxyphenyl)-1-phenyloct-7-en-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C/C=C/c1ccc(O)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C35H42N2O6/c1-35(2,3)43-34(42)36-29(20-24-10-5-4-6-11-24)30(39)22-26(14-9-12-23-16-18-27(38)19-17-23)33(41)37-32-28-15-8-7-13-25(28)21-31(32)40/h4-13,15-19,26,29-32,38-40H,14,20-22H2,1-3H3,(H,36,42)(H,37,41)/b12-9+/t26-,29+,30+,31-,32+/m1/s1
InChIKeyCEJZVKZLVAQAHB-XGZUOCAGSA-N
XLogP5.07
TPSA128.12 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.73
LogP ≤ 55.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(E,2S,3S,5R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8-(4-hydroxyphenyl)-1-phenyloct-7-en-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

L 685434
CID 5464035
L 689502
CID 5464037
Carbamic acid, ((1S,2S,4R)-5-(((1S,2S,3R)-2,3-dihydro-2,3-dihydroxy-1H-inden-1-yl)amino)-2-hydroxy-5-oxo-1,4-bis(phenylmethyl)pentyl)-, 1,1-dimethylethyl ester
CID 5479248
tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}-5-[(4-iodophenyl)methyl]-1-phenylpentan-2-yl]carbamate
CID 5479346
tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}-5-[(4-hydroxyphenyl)methyl]-1-phenylpentan-2-yl]carbamate
CID 5479357
tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}-5-{[4-(2-hydroxyethyl)phenyl]methyl}-1-phenylpentan-2-yl]carbamate
CID 5479359
tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}-5-{[4-(3-hydroxypropyl)phenyl]methyl}-1-phenylpentan-2-yl]carbamate
CID 5479360
tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}-5-[(4-{3-[(2-methoxyethoxy)methoxy]propyl}phenyl)methyl]-1-phenylpentan-2-yl]carbamate
CID 5479362
tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}-5-({4-[3-(morpholin-4-yl)propyl]phenyl}methyl)-1-phenylpentan-2-yl]carbamate
CID 5479364
tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}-1-phenyl-5-[(2E)-3-phenylprop-2-en-1-yl]pentan-2-yl]carbamate
CID 5327540
tert-butyl N-[(2S,3S,5R)-5-[(4-fluorophenyl)methyl]-3-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}-1-phenylpentan-2-yl]carbamate
CID 5479345
tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}-5-[(4-methylphenyl)methyl]-1-phenylpentan-2-yl]carbamate
CID 5479349

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,2S,3S,5R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8-(4-hydroxyphenyl)-1-phenyloct-7-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(E,2S,3S,5R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8-(4-hydroxyphenyl)-1-phenyloct-7-en-2-yl]carbamate (CID 6326387) is tert-butyl N-[(E,2S,3S,5R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8-(4-hydroxyphenyl)-1-phenyloct-7-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,2S,3S,5R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8-(4-hydroxyphenyl)-1-phenyloct-7-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E,2S,3S,5R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8-(4-hydroxyphenyl)-1-phenyloct-7-en-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C/C=C/c1ccc(O)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.
What is the InChIKey of tert-butyl N-[(E,2S,3S,5R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8-(4-hydroxyphenyl)-1-phenyloct-7-en-2-yl]carbamate?
The InChIKey is CEJZVKZLVAQAHB-XGZUOCAGSA-N. The full InChI is InChI=1S/C35H42N2O6/c1-35(2,3)43-34(42)36-29(20-24-10-5-4-6-11-24)30(39)22-26(14-9-12-23-16-18-27(38)19-17-23)33(41)37-32-28-15-8-7-13-25(28)21-31(32)40/h4-13,15-19,26,29-32,38-40H,14,20-22H2,1-3H3,(H,36,42)(H,37,41)/b12-9+/t26-,29+,30+,31-,32+/m1/s1.
What are the key properties of tert-butyl N-[(E,2S,3S,5R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8-(4-hydroxyphenyl)-1-phenyloct-7-en-2-yl]carbamate?
tert-butyl N-[(E,2S,3S,5R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8-(4-hydroxyphenyl)-1-phenyloct-7-en-2-yl]carbamate has a molecular weight of 586.73 g/mol, XLogP of 5.07, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,2S,3S,5R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8-(4-hydroxyphenyl)-1-phenyloct-7-en-2-yl]carbamate is sourced from PubChem (CID 6326387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).