tert-butyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]hexan-2-yl]carbamate

C35H38N4O5S — CID 59028995

About tert-butyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]hexan-2-yl]carbamate

tert-butyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]hexan-2-yl]carbamate (PubChem CID 59028995) has the molecular formula C35H38N4O5S and a molecular weight of 626.78 g/mol. Its IUPAC name is tert-butyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]hexan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]hexan-2-yl]carbamate
• PubChem CID: 59028995
• Molecular Formula: C35H38N4O5S
• Molecular Weight: 626.78 g/mol
• Exact Mass: 626.26
• IUPAC Name: tert-butyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]hexan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1nc(-c2ccccc2)cs1
• InChI: InChI=1S/C35H38N4O5S/c1-35(2,3)44-34(42)38-29(31(40)39-32-37-30(22-45-32)23-13-5-4-6-14-23)19-11-12-20-36-33(41)43-21-28-26-17-9-7-15-24(26)25-16-8-10-18-27(25)28/h4-10,13-18,22,28-29H,11-12,19-21H2,1-3H3,(H,36,41)(H,38,42)(H,37,39,40)/t29-/m0/s1
• InChIKey: HLVNOQZFFWASPI-LJAQVGFWSA-N
• XLogP: 7.35
• TPSA: 118.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.78
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]hexan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]hexan-2-yl]carbamate (CID 59028995) is tert-butyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]hexan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]hexan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]hexan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1nc(-c2ccccc2)cs1.

What is the InChIKey of tert-butyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]hexan-2-yl]carbamate?

The InChIKey is HLVNOQZFFWASPI-LJAQVGFWSA-N. The full InChI is InChI=1S/C35H38N4O5S/c1-35(2,3)44-34(42)38-29(31(40)39-32-37-30(22-45-32)23-13-5-4-6-14-23)19-11-12-20-36-33(41)43-21-28-26-17-9-7-15-24(26)25-16-8-10-18-27(25)28/h4-10,13-18,22,28-29H,11-12,19-21H2,1-3H3,(H,36,41)(H,38,42)(H,37,39,40)/t29-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]hexan-2-yl]carbamate?

tert-butyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]hexan-2-yl]carbamate has a molecular weight of 626.78 g/mol, XLogP of 7.35, 11 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-[(4-phenyl-1,3-thiazol-2-yl)amino]hexan-2-yl]carbamate is sourced from PubChem (CID 59028995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).