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

C41H53N3O6 — CID 5327542

IUPACtert-butyl N-[(E,2S,3S,5R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8-[4-(2-morpholin-4-ylethyl)phenyl]-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(CCN2CCOCC2)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C41H53N3O6/c1-41(2,3)50-40(48)42-35(26-31-10-5-4-6-11-31)36(45)28-33(39(47)43-38-34-15-8-7-13-32(34)27-37(38)46)14-9-12-29-16-18-30(19-17-29)20-21-44-22-24-49-25-23-44/h4-13,15-19,33,35-38,45-46H,14,20-28H2,1-3H3,(H,42,48)(H,43,47)/b12-9+/t33-,35+,36+,37-,38+/m1/s1
InChIKeyJRADSVKTKARKBE-PLZZJPMFSA-N
MW683.89 g/mol
LogP5.24
Rot. Bonds14

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-(2-morpholin-4-ylethyl)phenyl]-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-(2-morpholin-4-ylethyl)phenyl]-1-phenyloct-7-en-2-yl]carbamate (PubChem CID 5327542) has the molecular formula C41H53N3O6 and a molecular weight of 683.89 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-(2-morpholin-4-ylethyl)phenyl]-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-(2-morpholin-4-ylethyl)phenyl]-1-phenyloct-7-en-2-yl]carbamate
PubChem CID5327542
Molecular FormulaC41H53N3O6
Molecular Weight683.89 g/mol
Exact Mass683.39
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-(2-morpholin-4-ylethyl)phenyl]-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(CCN2CCOCC2)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C41H53N3O6/c1-41(2,3)50-40(48)42-35(26-31-10-5-4-6-11-31)36(45)28-33(39(47)43-38-34-15-8-7-13-32(34)27-37(38)46)14-9-12-29-16-18-30(19-17-29)20-21-44-22-24-49-25-23-44/h4-13,15-19,33,35-38,45-46H,14,20-28H2,1-3H3,(H,42,48)(H,43,47)/b12-9+/t33-,35+,36+,37-,38+/m1/s1
InChIKeyJRADSVKTKARKBE-PLZZJPMFSA-N
XLogP5.24
TPSA120.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.89
LogP ≤ 55.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-(2-morpholin-4-ylethyl)phenyl]-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)-5-[(4-aminophenyl)methyl]-3-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}-1-phenylpentan-2-yl]carbamate
CID 5479348
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-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methyl]pentan-2-yl]carbamate
CID 5479377
tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}-1-{4-[2-(morpholin-4-yl)ethoxy]phenyl}pentan-2-yl]carbamate
CID 5479378

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-(2-morpholin-4-ylethyl)phenyl]-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-(2-morpholin-4-ylethyl)phenyl]-1-phenyloct-7-en-2-yl]carbamate (CID 5327542) 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-(2-morpholin-4-ylethyl)phenyl]-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-(2-morpholin-4-ylethyl)phenyl]-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-(2-morpholin-4-ylethyl)phenyl]-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(CCN2CCOCC2)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-(2-morpholin-4-ylethyl)phenyl]-1-phenyloct-7-en-2-yl]carbamate?
The InChIKey is JRADSVKTKARKBE-PLZZJPMFSA-N. The full InChI is InChI=1S/C41H53N3O6/c1-41(2,3)50-40(48)42-35(26-31-10-5-4-6-11-31)36(45)28-33(39(47)43-38-34-15-8-7-13-32(34)27-37(38)46)14-9-12-29-16-18-30(19-17-29)20-21-44-22-24-49-25-23-44/h4-13,15-19,33,35-38,45-46H,14,20-28H2,1-3H3,(H,42,48)(H,43,47)/b12-9+/t33-,35+,36+,37-,38+/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-(2-morpholin-4-ylethyl)phenyl]-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-(2-morpholin-4-ylethyl)phenyl]-1-phenyloct-7-en-2-yl]carbamate has a molecular weight of 683.89 g/mol, XLogP of 5.24, 14 rotatable bonds, 4 hydrogen bond donors, and 7 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-(2-morpholin-4-ylethyl)phenyl]-1-phenyloct-7-en-2-yl]carbamate is sourced from PubChem (CID 5327542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).