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

C33H40N2O7 — CID 5479377

IUPACtert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methyl]-6-oxohexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)[C@@H](O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C33H40N2O7/c1-33(2,3)42-32(41)34-27(17-21-10-14-25(37)15-11-21)28(38)19-23(16-20-8-12-24(36)13-9-20)31(40)35-30-26-7-5-4-6-22(26)18-29(30)39/h4-15,23,27-30,36-39H,16-19H2,1-3H3,(H,34,41)(H,35,40)/t23-,27+,28+,29-,30+/m1/s1
InChIKeyOZGPXSDVWSRZFO-QSHKSBDLSA-N
MW576.69 g/mol
LogP3.92
Rot. Bonds10

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

tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methyl]-6-oxohexan-2-yl]carbamate (PubChem CID 5479377) has the molecular formula C33H40N2O7 and a molecular weight of 576.69 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]-1-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methyl]-6-oxohexan-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]-1-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methyl]-6-oxohexan-2-yl]carbamate
PubChem CID5479377
Molecular FormulaC33H40N2O7
Molecular Weight576.69 g/mol
Exact Mass576.28
IUPAC Nametert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methyl]-6-oxohexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)[C@@H](O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C33H40N2O7/c1-33(2,3)42-32(41)34-27(17-21-10-14-25(37)15-11-21)28(38)19-23(16-20-8-12-24(36)13-9-20)31(40)35-30-26-7-5-4-6-22(26)18-29(30)39/h4-15,23,27-30,36-39H,16-19H2,1-3H3,(H,34,41)(H,35,40)/t23-,27+,28+,29-,30+/m1/s1
InChIKeyOZGPXSDVWSRZFO-QSHKSBDLSA-N
XLogP3.92
TPSA148.35 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.69
LogP ≤ 53.92
H-Bond Donors ≤ 56
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]-1-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methyl]-6-oxohexan-2-yl]carbamate with MolForge

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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]-1-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methyl]-6-oxohexan-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]-1-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methyl]-6-oxohexan-2-yl]carbamate (CID 5479377) is tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methyl]-6-oxohexan-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]-1-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methyl]-6-oxohexan-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]-1-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methyl]-6-oxohexan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)[C@@H](O)C[C@@H](Cc1ccc(O)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]-1-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methyl]-6-oxohexan-2-yl]carbamate?
The InChIKey is OZGPXSDVWSRZFO-QSHKSBDLSA-N. The full InChI is InChI=1S/C33H40N2O7/c1-33(2,3)42-32(41)34-27(17-21-10-14-25(37)15-11-21)28(38)19-23(16-20-8-12-24(36)13-9-20)31(40)35-30-26-7-5-4-6-22(26)18-29(30)39/h4-15,23,27-30,36-39H,16-19H2,1-3H3,(H,34,41)(H,35,40)/t23-,27+,28+,29-,30+/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]-1-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methyl]-6-oxohexan-2-yl]carbamate?
tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methyl]-6-oxohexan-2-yl]carbamate has a molecular weight of 576.69 g/mol, XLogP of 3.92, 10 rotatable bonds, 6 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]-1-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methyl]-6-oxohexan-2-yl]carbamate is sourced from PubChem (CID 5479377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).