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

C33H40N2O5 — CID 70091094

IUPACtert-butyl N-[(2S,3S,5R)-6-amino-5-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-hydroxy-5-[(4-hydroxyphenyl)methyl]-6-oxo-1-phenylhexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@](Cc1ccc(O)cc1)(C(N)=O)[C@H]1CCc2ccccc21
InChIInChI=1S/C33H40N2O5/c1-32(2,3)40-31(39)35-28(19-22-9-5-4-6-10-22)29(37)21-33(30(34)38,20-23-13-16-25(36)17-14-23)27-18-15-24-11-7-8-12-26(24)27/h4-14,16-17,27-29,36-37H,15,18-21H2,1-3H3,(H2,34,38)(H,35,39)/t27-,28-,29-,33+/m0/s1
InChIKeyYORZHLPOUCQTFF-AGKKXDHOSA-N
MW544.69 g/mol
LogP5.02
Rot. Bonds10

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

tert-butyl N-[(2S,3S,5R)-6-amino-5-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-hydroxy-5-[(4-hydroxyphenyl)methyl]-6-oxo-1-phenylhexan-2-yl]carbamate (PubChem CID 70091094) has the molecular formula C33H40N2O5 and a molecular weight of 544.69 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S,5R)-6-amino-5-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-hydroxy-5-[(4-hydroxyphenyl)methyl]-6-oxo-1-phenylhexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S,5R)-6-amino-5-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-hydroxy-5-[(4-hydroxyphenyl)methyl]-6-oxo-1-phenylhexan-2-yl]carbamate
PubChem CID70091094
Molecular FormulaC33H40N2O5
Molecular Weight544.69 g/mol
Exact Mass544.29
IUPAC Nametert-butyl N-[(2S,3S,5R)-6-amino-5-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-hydroxy-5-[(4-hydroxyphenyl)methyl]-6-oxo-1-phenylhexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@](Cc1ccc(O)cc1)(C(N)=O)[C@H]1CCc2ccccc21
InChIInChI=1S/C33H40N2O5/c1-32(2,3)40-31(39)35-28(19-22-9-5-4-6-10-22)29(37)21-33(30(34)38,20-23-13-16-25(36)17-14-23)27-18-15-24-11-7-8-12-26(24)27/h4-14,16-17,27-29,36-37H,15,18-21H2,1-3H3,(H2,34,38)(H,35,39)/t27-,28-,29-,33+/m0/s1
InChIKeyYORZHLPOUCQTFF-AGKKXDHOSA-N
XLogP5.02
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.69
LogP ≤ 55.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2S,3S,5R)-6-amino-5-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-hydroxy-5-[(4-hydroxyphenyl)methyl]-6-oxo-1-phenylhexan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2S,3S,5R)-6-amino-5-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-hydroxy-5-[(3-hydroxyphenyl)methyl]-6-oxo-1-phenylhexan-2-yl]carbamate
CID 70059081
tert-butyl N-[(2S,3S,5R)-5-carbamoyl-5-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-hydroxy-8-[4-(2-morpholin-4-ylethoxy)phenyl]-1-phenyloct-7-en-2-yl]carbamate
CID 70057317
(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505
tert-butyl N-[(2S,3R)-4-(2,3-dihydro-1H-inden-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 71519823
tert-butyl N-[(2R,3R,5R)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 15428321
[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] benzoate
CID 139815176
3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid
CID 5162034
cis-(1R,2S)-2-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]cyclohexane-1-carboxylic acid
CID 70058423
tert-butyl N-[(2S,3S)-3-hydroxy-4-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]sulfanyl-1-phenylbutan-2-yl]carbamate
CID 15454052
tert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-N-[(4-hydroxyphenyl)methylamino]carbamate
CID 67669768
[(2S,3S)-3-hydroxy-4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-methylamino]-1-phenylbutan-2-yl]carbamic acid
CID 70052352
tert-butyl N-[(2S,3R)-4-[(2S)-2-ethenylcyclohexyl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 70047550

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S,5R)-6-amino-5-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-hydroxy-5-[(4-hydroxyphenyl)methyl]-6-oxo-1-phenylhexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S,5R)-6-amino-5-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-hydroxy-5-[(4-hydroxyphenyl)methyl]-6-oxo-1-phenylhexan-2-yl]carbamate (CID 70091094) is tert-butyl N-[(2S,3S,5R)-6-amino-5-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-hydroxy-5-[(4-hydroxyphenyl)methyl]-6-oxo-1-phenylhexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S,5R)-6-amino-5-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-hydroxy-5-[(4-hydroxyphenyl)methyl]-6-oxo-1-phenylhexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S,5R)-6-amino-5-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-hydroxy-5-[(4-hydroxyphenyl)methyl]-6-oxo-1-phenylhexan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@](Cc1ccc(O)cc1)(C(N)=O)[C@H]1CCc2ccccc21.
What is the InChIKey of tert-butyl N-[(2S,3S,5R)-6-amino-5-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-hydroxy-5-[(4-hydroxyphenyl)methyl]-6-oxo-1-phenylhexan-2-yl]carbamate?
The InChIKey is YORZHLPOUCQTFF-AGKKXDHOSA-N. The full InChI is InChI=1S/C33H40N2O5/c1-32(2,3)40-31(39)35-28(19-22-9-5-4-6-10-22)29(37)21-33(30(34)38,20-23-13-16-25(36)17-14-23)27-18-15-24-11-7-8-12-26(24)27/h4-14,16-17,27-29,36-37H,15,18-21H2,1-3H3,(H2,34,38)(H,35,39)/t27-,28-,29-,33+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S,5R)-6-amino-5-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-hydroxy-5-[(4-hydroxyphenyl)methyl]-6-oxo-1-phenylhexan-2-yl]carbamate?
tert-butyl N-[(2S,3S,5R)-6-amino-5-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-hydroxy-5-[(4-hydroxyphenyl)methyl]-6-oxo-1-phenylhexan-2-yl]carbamate has a molecular weight of 544.69 g/mol, XLogP of 5.02, 10 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)-6-amino-5-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-hydroxy-5-[(4-hydroxyphenyl)methyl]-6-oxo-1-phenylhexan-2-yl]carbamate is sourced from PubChem (CID 70091094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).