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

C37H45N5O6 — CID 54131537

About tert-butyl N-[(2S,3S)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-[[4-[2-(triazol-1-yl)ethoxy]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-[2-(triazol-1-yl)ethoxy]phenyl]methyl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate (PubChem CID 54131537) has the molecular formula C37H45N5O6 and a molecular weight of 655.80 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-[2-(triazol-1-yl)ethoxy]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-[2-(triazol-1-yl)ethoxy]phenyl]methyl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
• PubChem CID: 54131537
• Molecular Formula: C37H45N5O6
• Molecular Weight: 655.80 g/mol
• Exact Mass: 655.34
• IUPAC Name: tert-butyl N-[(2S,3S)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-[[4-[2-(triazol-1-yl)ethoxy]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(OCCn2ccnn2)cc1)[C@H]1c2ccccc2C[C@H]1O
• InChI: InChI=1S/C37H45N5O6/c1-37(2,3)48-36(46)39-31(23-26-9-5-4-6-10-26)32(43)17-18-34(45)42(35-30-12-8-7-11-28(30)24-33(35)44)25-27-13-15-29(16-14-27)47-22-21-41-20-19-38-40-41/h4-16,19-20,31-33,35,43-44H,17-18,21-25H2,1-3H3,(H,39,46)/t31-,32-,33+,35-/m0/s1
• InChIKey: NUSNBHCXNNCDJG-OXAGCLFZSA-N
• XLogP: 4.62
• TPSA: 139.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.80
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[2-(triazol-1-yl)ethoxy]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-[2-(triazol-1-yl)ethoxy]phenyl]methyl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate (CID 54131537) is tert-butyl N-[(2S,3S)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-[[4-[2-(triazol-1-yl)ethoxy]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-[2-(triazol-1-yl)ethoxy]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-[2-(triazol-1-yl)ethoxy]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(OCCn2ccnn2)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-[2-(triazol-1-yl)ethoxy]phenyl]methyl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate?

The InChIKey is NUSNBHCXNNCDJG-OXAGCLFZSA-N. The full InChI is InChI=1S/C37H45N5O6/c1-37(2,3)48-36(46)39-31(23-26-9-5-4-6-10-26)32(43)17-18-34(45)42(35-30-12-8-7-11-28(30)24-33(35)44)25-27-13-15-29(16-14-27)47-22-21-41-20-19-38-40-41/h4-16,19-20,31-33,35,43-44H,17-18,21-25H2,1-3H3,(H,39,46)/t31-,32-,33+,35-/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-[2-(triazol-1-yl)ethoxy]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-[2-(triazol-1-yl)ethoxy]phenyl]methyl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate has a molecular weight of 655.80 g/mol, XLogP of 4.62, 14 rotatable bonds, 3 hydrogen bond donors, and 9 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-[2-(triazol-1-yl)ethoxy]phenyl]methyl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate is sourced from PubChem (CID 54131537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).