tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-1-phenylheptan-2-yl]carbamate

C28H38N2O5 — CID 5479373

IUPACtert-butyl N-[(2S,3S,5R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-1-phenylheptan-2-yl]carbamate
SMILESCC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C28H38N2O5/c1-5-19(26(33)30-25-21-14-10-9-13-20(21)17-24(25)32)16-23(31)22(15-18-11-7-6-8-12-18)29-27(34)35-28(2,3)4/h6-14,19,22-25,31-32H,5,15-17H2,1-4H3,(H,29,34)(H,30,33)/t19-,22+,23+,24-,25+/m1/s1
InChIKeyATVFETAYJRAMNU-UDEBCVQESA-N
MW482.62 g/mol
LogP3.67
Rot. Bonds9

About tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-1-phenylheptan-2-yl]carbamate

tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-1-phenylheptan-2-yl]carbamate (PubChem CID 5479373) has the molecular formula C28H38N2O5 and a molecular weight of 482.62 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-1-phenylheptan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S,5R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-1-phenylheptan-2-yl]carbamate
PubChem CID5479373
Molecular FormulaC28H38N2O5
Molecular Weight482.62 g/mol
Exact Mass482.28
IUPAC Nametert-butyl N-[(2S,3S,5R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-1-phenylheptan-2-yl]carbamate
SMILESCC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C28H38N2O5/c1-5-19(26(33)30-25-21-14-10-9-13-20(21)17-24(25)32)16-23(31)22(15-18-11-7-6-8-12-18)29-27(34)35-28(2,3)4/h6-14,19,22-25,31-32H,5,15-17H2,1-4H3,(H,29,34)(H,30,33)/t19-,22+,23+,24-,25+/m1/s1
InChIKeyATVFETAYJRAMNU-UDEBCVQESA-N
XLogP3.67
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.62
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-1-phenylheptan-2-yl]carbamate with MolForge

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Related Compounds

L 685434
CID 5464035
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
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
N,N-Bis(2-hydroxy-1-indanyl)-2,6-diphenylmethyl-4-hydroxy-1,7-heptandiamide
CID 5482936

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-1-phenylheptan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-1-phenylheptan-2-yl]carbamate (CID 5479373) is tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-1-phenylheptan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-1-phenylheptan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-1-phenylheptan-2-yl]carbamate is CC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H]1c2ccccc2C[C@H]1O.
What is the InChIKey of tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-1-phenylheptan-2-yl]carbamate?
The InChIKey is ATVFETAYJRAMNU-UDEBCVQESA-N. The full InChI is InChI=1S/C28H38N2O5/c1-5-19(26(33)30-25-21-14-10-9-13-20(21)17-24(25)32)16-23(31)22(15-18-11-7-6-8-12-18)29-27(34)35-28(2,3)4/h6-14,19,22-25,31-32H,5,15-17H2,1-4H3,(H,29,34)(H,30,33)/t19-,22+,23+,24-,25+/m1/s1.
What are the key properties of tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-1-phenylheptan-2-yl]carbamate?
tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-1-phenylheptan-2-yl]carbamate has a molecular weight of 482.62 g/mol, XLogP of 3.67, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-1-phenylheptan-2-yl]carbamate is sourced from PubChem (CID 5479373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).