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

C36H46N2O7 — CID 70057389

About tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]-5-[4-(2-methoxyethoxy)phenyl]-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]-methylamino]-5-[4-(2-methoxyethoxy)phenyl]-6-oxo-1-phenylhexan-2-yl]carbamate (PubChem CID 70057389) has the molecular formula C36H46N2O7 and a molecular weight of 618.77 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]-methylamino]-5-[4-(2-methoxyethoxy)phenyl]-6-oxo-1-phenylhexan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]-5-[4-(2-methoxyethoxy)phenyl]-6-oxo-1-phenylhexan-2-yl]carbamate
• PubChem CID: 70057389
• Molecular Formula: C36H46N2O7
• Molecular Weight: 618.77 g/mol
• Exact Mass: 618.33
• IUPAC Name: tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]-5-[4-(2-methoxyethoxy)phenyl]-6-oxo-1-phenylhexan-2-yl]carbamate
• SMILES: COCCOc1ccc([C@@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N(C)[C@H]2c3ccccc3C[C@H]2O)cc1
• InChI: InChI=1S/C36H46N2O7/c1-36(2,3)45-35(42)37-30(21-24-11-7-6-8-12-24)31(39)23-29(25-15-17-27(18-16-25)44-20-19-43-5)34(41)38(4)33-28-14-10-9-13-26(28)22-32(33)40/h6-18,29-33,39-40H,19-23H2,1-5H3,(H,37,42)/t29-,30+,31+,32-,33+/m1/s1
• InChIKey: CUTTVGFHWAJTEX-CYEGLCQHSA-N
• XLogP: 4.80
• TPSA: 117.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.77
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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]-methylamino]-5-[4-(2-methoxyethoxy)phenyl]-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]-methylamino]-5-[4-(2-methoxyethoxy)phenyl]-6-oxo-1-phenylhexan-2-yl]carbamate (CID 70057389) is tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]-5-[4-(2-methoxyethoxy)phenyl]-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]-methylamino]-5-[4-(2-methoxyethoxy)phenyl]-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]-methylamino]-5-[4-(2-methoxyethoxy)phenyl]-6-oxo-1-phenylhexan-2-yl]carbamate is COCCOc1ccc([C@@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N(C)[C@H]2c3ccccc3C[C@H]2O)cc1.

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]-methylamino]-5-[4-(2-methoxyethoxy)phenyl]-6-oxo-1-phenylhexan-2-yl]carbamate?

The InChIKey is CUTTVGFHWAJTEX-CYEGLCQHSA-N. The full InChI is InChI=1S/C36H46N2O7/c1-36(2,3)45-35(42)37-30(21-24-11-7-6-8-12-24)31(39)23-29(25-15-17-27(18-16-25)44-20-19-43-5)34(41)38(4)33-28-14-10-9-13-26(28)22-32(33)40/h6-18,29-33,39-40H,19-23H2,1-5H3,(H,37,42)/t29-,30+,31+,32-,33+/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]-methylamino]-5-[4-(2-methoxyethoxy)phenyl]-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]-methylamino]-5-[4-(2-methoxyethoxy)phenyl]-6-oxo-1-phenylhexan-2-yl]carbamate has a molecular weight of 618.77 g/mol, XLogP of 4.80, 13 rotatable bonds, 3 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]-methylamino]-5-[4-(2-methoxyethoxy)phenyl]-6-oxo-1-phenylhexan-2-yl]carbamate is sourced from PubChem (CID 70057389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).