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

C40H46N2O6 — CID 5479375

IUPACtert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-1-phenyl-5-[(4-phenylmethoxyphenyl)methyl]hexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C40H46N2O6/c1-40(2,3)48-39(46)41-34(23-27-12-6-4-7-13-27)35(43)25-31(38(45)42-37-33-17-11-10-16-30(33)24-36(37)44)22-28-18-20-32(21-19-28)47-26-29-14-8-5-9-15-29/h4-21,31,34-37,43-44H,22-26H2,1-3H3,(H,41,46)(H,42,45)/t31-,34+,35+,36-,37+/m1/s1
InChIKeyLRRAWJHFJBTJSY-SZNOJMITSA-N
MW650.82 g/mol
LogP6.09
Rot. Bonds13

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

tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-1-phenyl-5-[(4-phenylmethoxyphenyl)methyl]hexan-2-yl]carbamate (PubChem CID 5479375) has the molecular formula C40H46N2O6 and a molecular weight of 650.82 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]-6-oxo-1-phenyl-5-[(4-phenylmethoxyphenyl)methyl]hexan-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]-6-oxo-1-phenyl-5-[(4-phenylmethoxyphenyl)methyl]hexan-2-yl]carbamate
PubChem CID5479375
Molecular FormulaC40H46N2O6
Molecular Weight650.82 g/mol
Exact Mass650.34
IUPAC Nametert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-1-phenyl-5-[(4-phenylmethoxyphenyl)methyl]hexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C40H46N2O6/c1-40(2,3)48-39(46)41-34(23-27-12-6-4-7-13-27)35(43)25-31(38(45)42-37-33-17-11-10-16-30(33)24-36(37)44)22-28-18-20-32(21-19-28)47-26-29-14-8-5-9-15-29/h4-21,31,34-37,43-44H,22-26H2,1-3H3,(H,41,46)(H,42,45)/t31-,34+,35+,36-,37+/m1/s1
InChIKeyLRRAWJHFJBTJSY-SZNOJMITSA-N
XLogP6.09
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.82
LogP ≤ 56.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-1-phenyl-5-[(4-phenylmethoxyphenyl)methyl]hexan-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]-6-oxo-1-phenyl-5-[(4-phenylmethoxyphenyl)methyl]hexan-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]-6-oxo-1-phenyl-5-[(4-phenylmethoxyphenyl)methyl]hexan-2-yl]carbamate (CID 5479375) is tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-1-phenyl-5-[(4-phenylmethoxyphenyl)methyl]hexan-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]-6-oxo-1-phenyl-5-[(4-phenylmethoxyphenyl)methyl]hexan-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]-6-oxo-1-phenyl-5-[(4-phenylmethoxyphenyl)methyl]hexan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(OCc2ccccc2)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]-6-oxo-1-phenyl-5-[(4-phenylmethoxyphenyl)methyl]hexan-2-yl]carbamate?
The InChIKey is LRRAWJHFJBTJSY-SZNOJMITSA-N. The full InChI is InChI=1S/C40H46N2O6/c1-40(2,3)48-39(46)41-34(23-27-12-6-4-7-13-27)35(43)25-31(38(45)42-37-33-17-11-10-16-30(33)24-36(37)44)22-28-18-20-32(21-19-28)47-26-29-14-8-5-9-15-29/h4-21,31,34-37,43-44H,22-26H2,1-3H3,(H,41,46)(H,42,45)/t31-,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]-6-oxo-1-phenyl-5-[(4-phenylmethoxyphenyl)methyl]hexan-2-yl]carbamate?
tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-1-phenyl-5-[(4-phenylmethoxyphenyl)methyl]hexan-2-yl]carbamate has a molecular weight of 650.82 g/mol, XLogP of 6.09, 13 rotatable bonds, 4 hydrogen bond donors, and 6 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]-6-oxo-1-phenyl-5-[(4-phenylmethoxyphenyl)methyl]hexan-2-yl]carbamate is sourced from PubChem (CID 5479375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).