tert-butyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[(6-prop-2-enyl-1,3-benzodioxol-5-yl)amino]hexan-2-yl]carbamate

C36H41N3O7 — CID 11422238

About tert-butyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[(6-prop-2-enyl-1,3-benzodioxol-5-yl)amino]hexan-2-yl]carbamate

tert-butyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[(6-prop-2-enyl-1,3-benzodioxol-5-yl)amino]hexan-2-yl]carbamate (PubChem CID 11422238) has the molecular formula C36H41N3O7 and a molecular weight of 627.74 g/mol. Its IUPAC name is tert-butyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[(6-prop-2-enyl-1,3-benzodioxol-5-yl)amino]hexan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[(6-prop-2-enyl-1,3-benzodioxol-5-yl)amino]hexan-2-yl]carbamate
• PubChem CID: 11422238
• Molecular Formula: C36H41N3O7
• Molecular Weight: 627.74 g/mol
• Exact Mass: 627.29
• IUPAC Name: tert-butyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[(6-prop-2-enyl-1,3-benzodioxol-5-yl)amino]hexan-2-yl]carbamate
• SMILES: C=CCc1cc2c(cc1NC(=O)[C@H](CCCCNC(=O)OCC1c3ccccc3-c3ccccc31)NC(=O)OC(C)(C)C)OCO2
• InChI: InChI=1S/C36H41N3O7/c1-5-12-23-19-31-32(45-22-44-31)20-30(23)38-33(40)29(39-35(42)46-36(2,3)4)17-10-11-18-37-34(41)43-21-28-26-15-8-6-13-24(26)25-14-7-9-16-27(25)28/h5-9,13-16,19-20,28-29H,1,10-12,17-18,21-22H2,2-4H3,(H,37,41)(H,38,40)(H,39,42)/t29-/m0/s1
• InChIKey: NZAMCAODUZRDHN-LJAQVGFWSA-N
• XLogP: 6.68
• TPSA: 124.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.74
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[(6-prop-2-enyl-1,3-benzodioxol-5-yl)amino]hexan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[(6-prop-2-enyl-1,3-benzodioxol-5-yl)amino]hexan-2-yl]carbamate (CID 11422238) is tert-butyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[(6-prop-2-enyl-1,3-benzodioxol-5-yl)amino]hexan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[(6-prop-2-enyl-1,3-benzodioxol-5-yl)amino]hexan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[(6-prop-2-enyl-1,3-benzodioxol-5-yl)amino]hexan-2-yl]carbamate is C=CCc1cc2c(cc1NC(=O)[C@H](CCCCNC(=O)OCC1c3ccccc3-c3ccccc31)NC(=O)OC(C)(C)C)OCO2.

What is the InChIKey of tert-butyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[(6-prop-2-enyl-1,3-benzodioxol-5-yl)amino]hexan-2-yl]carbamate?

The InChIKey is NZAMCAODUZRDHN-LJAQVGFWSA-N. The full InChI is InChI=1S/C36H41N3O7/c1-5-12-23-19-31-32(45-22-44-31)20-30(23)38-33(40)29(39-35(42)46-36(2,3)4)17-10-11-18-37-34(41)43-21-28-26-15-8-6-13-24(26)25-14-7-9-16-27(25)28/h5-9,13-16,19-20,28-29H,1,10-12,17-18,21-22H2,2-4H3,(H,37,41)(H,38,40)(H,39,42)/t29-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[(6-prop-2-enyl-1,3-benzodioxol-5-yl)amino]hexan-2-yl]carbamate?

tert-butyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[(6-prop-2-enyl-1,3-benzodioxol-5-yl)amino]hexan-2-yl]carbamate has a molecular weight of 627.74 g/mol, XLogP of 6.68, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[(6-prop-2-enyl-1,3-benzodioxol-5-yl)amino]hexan-2-yl]carbamate is sourced from PubChem (CID 11422238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).