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

C37H48N2O5 — CID 54173964

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

tert-butyl N-[(2S,3S)-6-[(4-tert-butylphenyl)methyl-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate (PubChem CID 54173964) has the molecular formula C37H48N2O5 and a molecular weight of 600.80 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-6-[(4-tert-butylphenyl)methyl-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S,3S)-6-[(4-tert-butylphenyl)methyl-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
• PubChem CID: 54173964
• Molecular Formula: C37H48N2O5
• Molecular Weight: 600.80 g/mol
• Exact Mass: 600.36
• IUPAC Name: tert-butyl N-[(2S,3S)-6-[(4-tert-butylphenyl)methyl-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CCC(=O)N(Cc1ccc(C(C)(C)C)cc1)[C@H]1c2ccccc2C[C@H]1O
• InChI: InChI=1S/C37H48N2O5/c1-36(2,3)28-18-16-26(17-19-28)24-39(34-29-15-11-10-14-27(29)23-32(34)41)33(42)21-20-31(40)30(22-25-12-8-7-9-13-25)38-35(43)44-37(4,5)6/h7-19,30-32,34,40-41H,20-24H2,1-6H3,(H,38,43)/t30-,31-,32+,34-/m0/s1
• InChIKey: OWYQWRKONQCNKI-SGLIHVKSSA-N
• XLogP: 6.25
• TPSA: 99.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.80
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(2S,3S)-6-[(4-tert-butylphenyl)methyl-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate (CID 54173964) is tert-butyl N-[(2S,3S)-6-[(4-tert-butylphenyl)methyl-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate.

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

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

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

The InChIKey is OWYQWRKONQCNKI-SGLIHVKSSA-N. The full InChI is InChI=1S/C37H48N2O5/c1-36(2,3)28-18-16-26(17-19-28)24-39(34-29-15-11-10-14-27(29)23-32(34)41)33(42)21-20-31(40)30(22-25-12-8-7-9-13-25)38-35(43)44-37(4,5)6/h7-19,30-32,34,40-41H,20-24H2,1-6H3,(H,38,43)/t30-,31-,32+,34-/m0/s1.

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

tert-butyl N-[(2S,3S)-6-[(4-tert-butylphenyl)methyl-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate has a molecular weight of 600.80 g/mol, XLogP of 6.25, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S,3S)-6-[(4-tert-butylphenyl)methyl-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate is sourced from PubChem (CID 54173964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).