tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1-(4-hydroxyphenyl)-6-oxohexan-2-yl]carbamate

C33H40N2O6 — CID 6326375

About tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1-(4-hydroxyphenyl)-6-oxohexan-2-yl]carbamate

tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1-(4-hydroxyphenyl)-6-oxohexan-2-yl]carbamate (PubChem CID 6326375) has the molecular formula C33H40N2O6 and a molecular weight of 560.69 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1-(4-hydroxyphenyl)-6-oxohexan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1-(4-hydroxyphenyl)-6-oxohexan-2-yl]carbamate
• PubChem CID: 6326375
• Molecular Formula: C33H40N2O6
• Molecular Weight: 560.69 g/mol
• Exact Mass: 560.29
• IUPAC Name: tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1-(4-hydroxyphenyl)-6-oxohexan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
• InChI: InChI=1S/C33H40N2O6/c1-33(2,3)41-32(40)34-27(18-22-13-15-25(36)16-14-22)28(37)20-24(17-21-9-5-4-6-10-21)31(39)35-30-26-12-8-7-11-23(26)19-29(30)38/h4-16,24,27-30,36-38H,17-20H2,1-3H3,(H,34,40)(H,35,39)/t24-,27+,28+,29-,30+/m1/s1
• InChIKey: XCAIGOGENFFHKM-BANMPPSNSA-N
• XLogP: 4.21
• TPSA: 128.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.69
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1-(4-hydroxyphenyl)-6-oxohexan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1-(4-hydroxyphenyl)-6-oxohexan-2-yl]carbamate (CID 6326375) is tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1-(4-hydroxyphenyl)-6-oxohexan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1-(4-hydroxyphenyl)-6-oxohexan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1-(4-hydroxyphenyl)-6-oxohexan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.

What is the InChIKey of tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1-(4-hydroxyphenyl)-6-oxohexan-2-yl]carbamate?

The InChIKey is XCAIGOGENFFHKM-BANMPPSNSA-N. The full InChI is InChI=1S/C33H40N2O6/c1-33(2,3)41-32(40)34-27(18-22-13-15-25(36)16-14-22)28(37)20-24(17-21-9-5-4-6-10-21)31(39)35-30-26-12-8-7-11-23(26)19-29(30)38/h4-16,24,27-30,36-38H,17-20H2,1-3H3,(H,34,40)(H,35,39)/t24-,27+,28+,29-,30+/m1/s1.

What are the key properties of tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1-(4-hydroxyphenyl)-6-oxohexan-2-yl]carbamate?

tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1-(4-hydroxyphenyl)-6-oxohexan-2-yl]carbamate has a molecular weight of 560.69 g/mol, XLogP of 4.21, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1-(4-hydroxyphenyl)-6-oxohexan-2-yl]carbamate is sourced from PubChem (CID 6326375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).