oxan-4-yl N-[3-hydroxy-6-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate

C40H51N3O8 — CID 70058936

IUPACoxan-4-yl N-[3-hydroxy-6-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate
SMILESO=C(NC(Cc1ccccc1)C(O)CC(Cc1ccc(OCCN2CCOCC2)cc1)C(=O)N[C@H]1c2ccccc2C[C@@H]1O)OC1CCOCC1
InChIInChI=1S/C40H51N3O8/c44-36(35(25-28-6-2-1-3-7-28)41-40(47)51-33-14-19-48-20-15-33)27-31(39(46)42-38-34-9-5-4-8-30(34)26-37(38)45)24-29-10-12-32(13-11-29)50-23-18-43-16-21-49-22-17-43/h1-13,31,33,35-38,44-45H,14-27H2,(H,41,47)(H,42,46)/t31?,35?,36?,37-,38-/m0/s1
InChIKeyLLGDYRNWZVAHJU-WCRDPFLHSA-N
MW701.86 g/mol
LogP3.60
Rot. Bonds15

About oxan-4-yl N-[3-hydroxy-6-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate

oxan-4-yl N-[3-hydroxy-6-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate (PubChem CID 70058936) has the molecular formula C40H51N3O8 and a molecular weight of 701.86 g/mol. Its IUPAC name is oxan-4-yl N-[3-hydroxy-6-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate.

Molecular Properties

Compound Nameoxan-4-yl N-[3-hydroxy-6-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate
PubChem CID70058936
Molecular FormulaC40H51N3O8
Molecular Weight701.86 g/mol
Exact Mass701.37
IUPAC Nameoxan-4-yl N-[3-hydroxy-6-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate
SMILESO=C(NC(Cc1ccccc1)C(O)CC(Cc1ccc(OCCN2CCOCC2)cc1)C(=O)N[C@H]1c2ccccc2C[C@@H]1O)OC1CCOCC1
InChIInChI=1S/C40H51N3O8/c44-36(35(25-28-6-2-1-3-7-28)41-40(47)51-33-14-19-48-20-15-33)27-31(39(46)42-38-34-9-5-4-8-30(34)26-37(38)45)24-29-10-12-32(13-11-29)50-23-18-43-16-21-49-22-17-43/h1-13,31,33,35-38,44-45H,14-27H2,(H,41,47)(H,42,46)/t31?,35?,36?,37-,38-/m0/s1
InChIKeyLLGDYRNWZVAHJU-WCRDPFLHSA-N
XLogP3.60
TPSA138.82 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500701.86
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze oxan-4-yl N-[3-hydroxy-6-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

2-[2-(2-methoxyethoxy)ethoxy]ethyl N-[3-hydroxy-6-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate
CID 70059248
pentyl N-[3-hydroxy-6-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate
CID 70058368
1-bicyclo[2.2.1]heptanyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate
CID 70058685
(2R,4S,5S)-5-amino-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-phenylhexanamide
CID 70058052
tert-butyl N-[3-hydroxy-5-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-7-[4-(2-morpholin-4-ylethoxy)phenyl]-1-phenylheptan-2-yl]carbamate
CID 70056872
[1-(2-methoxyethoxy)-2-methylpropan-2-yl] N-[3-hydroxy-6-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate
CID 70058829
tert-butyl N-[(2S,3S,5R)-5-[[4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]phenyl]methyl]-3-hydroxy-6-[[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
CID 5479388
methyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]-N-(oxolan-3-yl)carbamate
CID 70056909
[(3S)-oxolan-3-yl] N-[(4S,5S,7R)-7-benzyl-5-hydroxy-8-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-methyl-8-oxooctan-4-yl]carbamate
CID 139615734
2-(2-methoxyethoxy)ethyl N-[3-hydroxy-6-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-5-[[4-(2-methoxyethoxy)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate
CID 70059510
tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-[2-(4-oxidomorpholin-4-ium-4-yl)ethoxy]phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate
CID 5479389
[(3S)-oxan-3-yl] N-[(E,2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8-[4-(2-morpholin-4-ylethoxy)phenyl]oct-7-en-2-yl]carbamate
CID 70056880

Frequently Asked Questions

What is the IUPAC name of oxan-4-yl N-[3-hydroxy-6-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate?
The IUPAC name of oxan-4-yl N-[3-hydroxy-6-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate (CID 70058936) is oxan-4-yl N-[3-hydroxy-6-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate.
What is the SMILES notation for oxan-4-yl N-[3-hydroxy-6-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate?
The canonical SMILES for oxan-4-yl N-[3-hydroxy-6-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate is O=C(NC(Cc1ccccc1)C(O)CC(Cc1ccc(OCCN2CCOCC2)cc1)C(=O)N[C@H]1c2ccccc2C[C@@H]1O)OC1CCOCC1.
What is the InChIKey of oxan-4-yl N-[3-hydroxy-6-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate?
The InChIKey is LLGDYRNWZVAHJU-WCRDPFLHSA-N. The full InChI is InChI=1S/C40H51N3O8/c44-36(35(25-28-6-2-1-3-7-28)41-40(47)51-33-14-19-48-20-15-33)27-31(39(46)42-38-34-9-5-4-8-30(34)26-37(38)45)24-29-10-12-32(13-11-29)50-23-18-43-16-21-49-22-17-43/h1-13,31,33,35-38,44-45H,14-27H2,(H,41,47)(H,42,46)/t31?,35?,36?,37-,38-/m0/s1.
What are the key properties of oxan-4-yl N-[3-hydroxy-6-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate?
oxan-4-yl N-[3-hydroxy-6-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate has a molecular weight of 701.86 g/mol, XLogP of 3.60, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl N-[3-hydroxy-6-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate is sourced from PubChem (CID 70058936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).