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

C40H53N3O7 — CID 90685405

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

tert-butyl N-[(2S,3S)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-[[4-(3-morpholin-4-ylpropoxy)phenyl]methyl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate (PubChem CID 90685405) has the molecular formula C40H53N3O7 and a molecular weight of 687.88 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-[[4-(3-morpholin-4-ylpropoxy)phenyl]methyl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S,3S)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-[[4-(3-morpholin-4-ylpropoxy)phenyl]methyl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
• PubChem CID: 90685405
• Molecular Formula: C40H53N3O7
• Molecular Weight: 687.88 g/mol
• Exact Mass: 687.39
• IUPAC Name: tert-butyl N-[(2S,3S)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-[[4-(3-morpholin-4-ylpropoxy)phenyl]methyl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CCC(=O)N(Cc1ccc(OCCCN2CCOCC2)cc1)[C@H]1c2ccccc2C[C@H]1O
• InChI: InChI=1S/C40H53N3O7/c1-40(2,3)50-39(47)41-34(26-29-10-5-4-6-11-29)35(44)18-19-37(46)43(38-33-13-8-7-12-31(33)27-36(38)45)28-30-14-16-32(17-15-30)49-23-9-20-42-21-24-48-25-22-42/h4-8,10-17,34-36,38,44-45H,9,18-28H2,1-3H3,(H,41,47)/t34-,35-,36+,38-/m0/s1
• InChIKey: JRNPZVNOPWCLOQ-JJDNZUIESA-N
• XLogP: 5.05
• TPSA: 120.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.88
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-[[4-(3-morpholin-4-ylpropoxy)phenyl]methyl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S,3S)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-[[4-(3-morpholin-4-ylpropoxy)phenyl]methyl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate (CID 90685405) is tert-butyl N-[(2S,3S)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-[[4-(3-morpholin-4-ylpropoxy)phenyl]methyl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S,3S)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-[[4-(3-morpholin-4-ylpropoxy)phenyl]methyl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S,3S)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-[[4-(3-morpholin-4-ylpropoxy)phenyl]methyl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CCC(=O)N(Cc1ccc(OCCCN2CCOCC2)cc1)[C@H]1c2ccccc2C[C@H]1O.

What is the InChIKey of tert-butyl N-[(2S,3S)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-[[4-(3-morpholin-4-ylpropoxy)phenyl]methyl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate?

The InChIKey is JRNPZVNOPWCLOQ-JJDNZUIESA-N. The full InChI is InChI=1S/C40H53N3O7/c1-40(2,3)50-39(47)41-34(26-29-10-5-4-6-11-29)35(44)18-19-37(46)43(38-33-13-8-7-12-31(33)27-36(38)45)28-30-14-16-32(17-15-30)49-23-9-20-42-21-24-48-25-22-42/h4-8,10-17,34-36,38,44-45H,9,18-28H2,1-3H3,(H,41,47)/t34-,35-,36+,38-/m0/s1.

What are the key properties of tert-butyl N-[(2S,3S)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-[[4-(3-morpholin-4-ylpropoxy)phenyl]methyl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate?

tert-butyl N-[(2S,3S)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-[[4-(3-morpholin-4-ylpropoxy)phenyl]methyl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate has a molecular weight of 687.88 g/mol, XLogP of 5.05, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S,3S)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-[[4-(3-morpholin-4-ylpropoxy)phenyl]methyl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate is sourced from PubChem (CID 90685405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).