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

C33H40N2O5 — CID 70059081

IUPACtert-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
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@](Cc1cccc(O)c1)(C(N)=O)[C@H]1CCc2ccccc21
InChIInChI=1S/C33H40N2O5/c1-32(2,3)40-31(39)35-28(19-22-10-5-4-6-11-22)29(37)21-33(30(34)38,20-23-12-9-14-25(36)18-23)27-17-16-24-13-7-8-15-26(24)27/h4-15,18,27-29,36-37H,16-17,19-21H2,1-3H3,(H2,34,38)(H,35,39)/t27-,28-,29-,33+/m0/s1
InChIKeyBJZXJDUQZCFSKO-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-[(3-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-[(3-hydroxyphenyl)methyl]-6-oxo-1-phenylhexan-2-yl]carbamate (PubChem CID 70059081) 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-[(3-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-[(3-hydroxyphenyl)methyl]-6-oxo-1-phenylhexan-2-yl]carbamate
PubChem CID70059081
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-[(3-hydroxyphenyl)methyl]-6-oxo-1-phenylhexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@](Cc1cccc(O)c1)(C(N)=O)[C@H]1CCc2ccccc21
InChIInChI=1S/C33H40N2O5/c1-32(2,3)40-31(39)35-28(19-22-10-5-4-6-11-22)29(37)21-33(30(34)38,20-23-12-9-14-25(36)18-23)27-17-16-24-13-7-8-15-26(24)27/h4-15,18,27-29,36-37H,16-17,19-21H2,1-3H3,(H2,34,38)(H,35,39)/t27-,28-,29-,33+/m0/s1
InChIKeyBJZXJDUQZCFSKO-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-[(3-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-[(4-hydroxyphenyl)methyl]-6-oxo-1-phenylhexan-2-yl]carbamate
CID 70091094
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
[(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-[(2R,3R,5R)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 15428321
tert-butyl N-[6-[[(1R,3R)-1,3-dihydroxy-2,3-dihydroinden-1-yl]amino]-3-hydroxy-5-[(3-hydroxyphenyl)methyl]-6-oxo-1-phenylhexan-2-yl]carbamate
CID 70058134
[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] benzoate
CID 139815176
tert-butyl N-[(2S,3R)-4-cyano-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 68888451
tert-butyl N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylmethylamino)-1-phenylbutan-2-yl]carbamate
CID 69428367
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

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-[(3-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-[(3-hydroxyphenyl)methyl]-6-oxo-1-phenylhexan-2-yl]carbamate (CID 70059081) is 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.
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-[(3-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-[(3-hydroxyphenyl)methyl]-6-oxo-1-phenylhexan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@](Cc1cccc(O)c1)(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-[(3-hydroxyphenyl)methyl]-6-oxo-1-phenylhexan-2-yl]carbamate?
The InChIKey is BJZXJDUQZCFSKO-AGKKXDHOSA-N. The full InChI is InChI=1S/C33H40N2O5/c1-32(2,3)40-31(39)35-28(19-22-10-5-4-6-11-22)29(37)21-33(30(34)38,20-23-12-9-14-25(36)18-23)27-17-16-24-13-7-8-15-26(24)27/h4-15,18,27-29,36-37H,16-17,19-21H2,1-3H3,(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-[(3-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-[(3-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-[(3-hydroxyphenyl)methyl]-6-oxo-1-phenylhexan-2-yl]carbamate is sourced from PubChem (CID 70059081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).