tert-butyl (3R,4S,6S)-3-benzyl-4-hydroxy-7-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-[(4-hydroxyphenyl)methyl]-7-oxoheptanoate

C34H41NO6 — CID 67770599

About tert-butyl (3R,4S,6S)-3-benzyl-4-hydroxy-7-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-[(4-hydroxyphenyl)methyl]-7-oxoheptanoate

tert-butyl (3R,4S,6S)-3-benzyl-4-hydroxy-7-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-[(4-hydroxyphenyl)methyl]-7-oxoheptanoate (PubChem CID 67770599) has the molecular formula C34H41NO6 and a molecular weight of 559.70 g/mol. Its IUPAC name is tert-butyl (3R,4S,6S)-3-benzyl-4-hydroxy-7-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-[(4-hydroxyphenyl)methyl]-7-oxoheptanoate.

Molecular Properties

• Compound Name: tert-butyl (3R,4S,6S)-3-benzyl-4-hydroxy-7-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-[(4-hydroxyphenyl)methyl]-7-oxoheptanoate
• PubChem CID: 67770599
• Molecular Formula: C34H41NO6
• Molecular Weight: 559.70 g/mol
• Exact Mass: 559.29
• IUPAC Name: tert-butyl (3R,4S,6S)-3-benzyl-4-hydroxy-7-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-[(4-hydroxyphenyl)methyl]-7-oxoheptanoate
• SMILES: CC(C)(C)OC(=O)C[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccc(O)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
• InChI: InChI=1S/C34H41NO6/c1-34(2,3)41-31(39)21-25(17-22-9-5-4-6-10-22)29(37)20-26(18-23-13-15-27(36)16-14-23)33(40)35-32-28-12-8-7-11-24(28)19-30(32)38/h4-16,25-26,29-30,32,36-38H,17-21H2,1-3H3,(H,35,40)/t25-,26+,29+,30-,32+/m1/s1
• InChIKey: ZQYIIMLETWFJIW-UERHNCLNSA-N
• XLogP: 4.67
• TPSA: 116.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.70
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S,6S)-3-benzyl-4-hydroxy-7-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-[(4-hydroxyphenyl)methyl]-7-oxoheptanoate?

The IUPAC name of tert-butyl (3R,4S,6S)-3-benzyl-4-hydroxy-7-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-[(4-hydroxyphenyl)methyl]-7-oxoheptanoate (CID 67770599) is tert-butyl (3R,4S,6S)-3-benzyl-4-hydroxy-7-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-[(4-hydroxyphenyl)methyl]-7-oxoheptanoate.

What is the SMILES notation for tert-butyl (3R,4S,6S)-3-benzyl-4-hydroxy-7-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-[(4-hydroxyphenyl)methyl]-7-oxoheptanoate?

The canonical SMILES for tert-butyl (3R,4S,6S)-3-benzyl-4-hydroxy-7-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-[(4-hydroxyphenyl)methyl]-7-oxoheptanoate is CC(C)(C)OC(=O)C[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccc(O)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.

What is the InChIKey of tert-butyl (3R,4S,6S)-3-benzyl-4-hydroxy-7-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-[(4-hydroxyphenyl)methyl]-7-oxoheptanoate?

The InChIKey is ZQYIIMLETWFJIW-UERHNCLNSA-N. The full InChI is InChI=1S/C34H41NO6/c1-34(2,3)41-31(39)21-25(17-22-9-5-4-6-10-22)29(37)20-26(18-23-13-15-27(36)16-14-23)33(40)35-32-28-12-8-7-11-24(28)19-30(32)38/h4-16,25-26,29-30,32,36-38H,17-21H2,1-3H3,(H,35,40)/t25-,26+,29+,30-,32+/m1/s1.

What are the key properties of tert-butyl (3R,4S,6S)-3-benzyl-4-hydroxy-7-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-[(4-hydroxyphenyl)methyl]-7-oxoheptanoate?

tert-butyl (3R,4S,6S)-3-benzyl-4-hydroxy-7-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-[(4-hydroxyphenyl)methyl]-7-oxoheptanoate has a molecular weight of 559.70 g/mol, XLogP of 4.67, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,4S,6S)-3-benzyl-4-hydroxy-7-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-[(4-hydroxyphenyl)methyl]-7-oxoheptanoate is sourced from PubChem (CID 67770599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).