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

C35H44N2O6 — CID 5479359

IUPACtert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(2-hydroxyethyl)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(CCO)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C35H44N2O6/c1-35(2,3)43-34(42)36-29(20-24-9-5-4-6-10-24)30(39)22-27(19-25-15-13-23(14-16-25)17-18-38)33(41)37-32-28-12-8-7-11-26(28)21-31(32)40/h4-16,27,29-32,38-40H,17-22H2,1-3H3,(H,36,42)(H,37,41)/t27-,29+,30+,31-,32+/m1/s1
InChIKeyLGYBUYUKEZVHLQ-SWMBRKMBSA-N
MW588.75 g/mol
LogP4.04
Rot. Bonds12

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

tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(2-hydroxyethyl)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate (PubChem CID 5479359) has the molecular formula C35H44N2O6 and a molecular weight of 588.75 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]-5-[[4-(2-hydroxyethyl)phenyl]methyl]-6-oxo-1-phenylhexan-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]-5-[[4-(2-hydroxyethyl)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate
PubChem CID5479359
Molecular FormulaC35H44N2O6
Molecular Weight588.75 g/mol
Exact Mass588.32
IUPAC Nametert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(2-hydroxyethyl)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(CCO)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C35H44N2O6/c1-35(2,3)43-34(42)36-29(20-24-9-5-4-6-10-24)30(39)22-27(19-25-15-13-23(14-16-25)17-18-38)33(41)37-32-28-12-8-7-11-26(28)21-31(32)40/h4-16,27,29-32,38-40H,17-22H2,1-3H3,(H,36,42)(H,37,41)/t27-,29+,30+,31-,32+/m1/s1
InChIKeyLGYBUYUKEZVHLQ-SWMBRKMBSA-N
XLogP4.04
TPSA128.12 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.75
LogP ≤ 54.04
H-Bond Donors ≤ 55
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]-5-[[4-(2-hydroxyethyl)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-5-[[4-(2-hydroxyethyl)phenyl]methyl]-6-oxo-1-phenylhexan-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]-5-[[4-(2-hydroxyethyl)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate (CID 5479359) is tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(2-hydroxyethyl)phenyl]methyl]-6-oxo-1-phenylhexan-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]-5-[[4-(2-hydroxyethyl)phenyl]methyl]-6-oxo-1-phenylhexan-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]-5-[[4-(2-hydroxyethyl)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(CCO)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]-5-[[4-(2-hydroxyethyl)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate?
The InChIKey is LGYBUYUKEZVHLQ-SWMBRKMBSA-N. The full InChI is InChI=1S/C35H44N2O6/c1-35(2,3)43-34(42)36-29(20-24-9-5-4-6-10-24)30(39)22-27(19-25-15-13-23(14-16-25)17-18-38)33(41)37-32-28-12-8-7-11-26(28)21-31(32)40/h4-16,27,29-32,38-40H,17-22H2,1-3H3,(H,36,42)(H,37,41)/t27-,29+,30+,31-,32+/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]-5-[[4-(2-hydroxyethyl)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate?
tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(2-hydroxyethyl)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate has a molecular weight of 588.75 g/mol, XLogP of 4.04, 12 rotatable bonds, 5 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]-5-[[4-(2-hydroxyethyl)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate is sourced from PubChem (CID 5479359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).