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

C40H53N3O6 — CID 5479364

IUPACtert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(3-morpholin-4-ylpropyl)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(CCCN2CCOCC2)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C40H53N3O6/c1-40(2,3)49-39(47)41-34(25-29-10-5-4-6-11-29)35(44)27-32(38(46)42-37-33-14-8-7-13-31(33)26-36(37)45)24-30-17-15-28(16-18-30)12-9-19-43-20-22-48-23-21-43/h4-8,10-11,13-18,32,34-37,44-45H,9,12,19-27H2,1-3H3,(H,41,47)(H,42,46)/t32-,34+,35+,36-,37+/m1/s1
InChIKeyGTKXWDRHECRXIZ-VCPMIQRASA-N
MW671.88 g/mol
LogP4.77
Rot. Bonds14

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

tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(3-morpholin-4-ylpropyl)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate (PubChem CID 5479364) has the molecular formula C40H53N3O6 and a molecular weight of 671.88 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(3-morpholin-4-ylpropyl)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(3-morpholin-4-ylpropyl)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate
PubChem CID5479364
Molecular FormulaC40H53N3O6
Molecular Weight671.88 g/mol
Exact Mass671.39
IUPAC Nametert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(3-morpholin-4-ylpropyl)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(CCCN2CCOCC2)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C40H53N3O6/c1-40(2,3)49-39(47)41-34(25-29-10-5-4-6-11-29)35(44)27-32(38(46)42-37-33-14-8-7-13-31(33)26-36(37)45)24-30-17-15-28(16-18-30)12-9-19-43-20-22-48-23-21-43/h4-8,10-11,13-18,32,34-37,44-45H,9,12,19-27H2,1-3H3,(H,41,47)(H,42,46)/t32-,34+,35+,36-,37+/m1/s1
InChIKeyGTKXWDRHECRXIZ-VCPMIQRASA-N
XLogP4.77
TPSA120.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.88
LogP ≤ 54.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(3-morpholin-4-ylpropyl)phenyl]methyl]-6-oxo-1-phenylhexan-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}-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
Carbamic acid, ((1S,2S,4R)-5-(((1S,2R)-2,3-dihydro-2-hydroxy-1H-inden-1-yl)amino)-2-hydroxy-5-oxo-1,4-bis(phenylmethyl)pentyl)-, (3S)-tetrahydro-3-furanyl ester
CID 5479409

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(3-morpholin-4-ylpropyl)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(3-morpholin-4-ylpropyl)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate (CID 5479364) is tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(3-morpholin-4-ylpropyl)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(3-morpholin-4-ylpropyl)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(3-morpholin-4-ylpropyl)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(CCCN2CCOCC2)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.
What is the InChIKey of tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(3-morpholin-4-ylpropyl)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate?
The InChIKey is GTKXWDRHECRXIZ-VCPMIQRASA-N. The full InChI is InChI=1S/C40H53N3O6/c1-40(2,3)49-39(47)41-34(25-29-10-5-4-6-11-29)35(44)27-32(38(46)42-37-33-14-8-7-13-31(33)26-36(37)45)24-30-17-15-28(16-18-30)12-9-19-43-20-22-48-23-21-43/h4-8,10-11,13-18,32,34-37,44-45H,9,12,19-27H2,1-3H3,(H,41,47)(H,42,46)/t32-,34+,35+,36-,37+/m1/s1.
What are the key properties of tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(3-morpholin-4-ylpropyl)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate?
tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(3-morpholin-4-ylpropyl)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate has a molecular weight of 671.88 g/mol, XLogP of 4.77, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(3-morpholin-4-ylpropyl)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate is sourced from PubChem (CID 5479364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).