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

C39H51N3O6 — CID 54042529

About tert-butyl N-[(2S,3S)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-[[4-(2-pyrrolidin-1-ylethoxy)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-pyrrolidin-1-ylethoxy)phenyl]methyl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate (PubChem CID 54042529) has the molecular formula C39H51N3O6 and a molecular weight of 657.85 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-pyrrolidin-1-ylethoxy)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-pyrrolidin-1-ylethoxy)phenyl]methyl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
• PubChem CID: 54042529
• Molecular Formula: C39H51N3O6
• Molecular Weight: 657.85 g/mol
• Exact Mass: 657.38
• IUPAC Name: tert-butyl N-[(2S,3S)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-[[4-(2-pyrrolidin-1-ylethoxy)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(OCCN2CCCC2)cc1)[C@H]1c2ccccc2C[C@H]1O
• InChI: InChI=1S/C39H51N3O6/c1-39(2,3)48-38(46)40-33(25-28-11-5-4-6-12-28)34(43)19-20-36(45)42(37-32-14-8-7-13-30(32)26-35(37)44)27-29-15-17-31(18-16-29)47-24-23-41-21-9-10-22-41/h4-8,11-18,33-35,37,43-44H,9-10,19-27H2,1-3H3,(H,40,46)/t33-,34-,35+,37-/m0/s1
• InChIKey: LNIPAHSFNSTNND-AMBHAMBVSA-N
• XLogP: 5.43
• TPSA: 111.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.85
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-pyrrolidin-1-ylethoxy)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-pyrrolidin-1-ylethoxy)phenyl]methyl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate (CID 54042529) is tert-butyl N-[(2S,3S)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-[[4-(2-pyrrolidin-1-ylethoxy)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-pyrrolidin-1-ylethoxy)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-pyrrolidin-1-ylethoxy)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(OCCN2CCCC2)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-pyrrolidin-1-ylethoxy)phenyl]methyl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate?

The InChIKey is LNIPAHSFNSTNND-AMBHAMBVSA-N. The full InChI is InChI=1S/C39H51N3O6/c1-39(2,3)48-38(46)40-33(25-28-11-5-4-6-12-28)34(43)19-20-36(45)42(37-32-14-8-7-13-30(32)26-35(37)44)27-29-15-17-31(18-16-29)47-24-23-41-21-9-10-22-41/h4-8,11-18,33-35,37,43-44H,9-10,19-27H2,1-3H3,(H,40,46)/t33-,34-,35+,37-/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-pyrrolidin-1-ylethoxy)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-pyrrolidin-1-ylethoxy)phenyl]methyl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate has a molecular weight of 657.85 g/mol, XLogP of 5.43, 14 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)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate is sourced from PubChem (CID 54042529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).