benzyl N-[(2S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]heptan-2-yl]carbamate

C29H36N4O5S — CID 59028964

About benzyl N-[(2S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]heptan-2-yl]carbamate

benzyl N-[(2S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]heptan-2-yl]carbamate (PubChem CID 59028964) has the molecular formula C29H36N4O5S and a molecular weight of 552.70 g/mol. Its IUPAC name is benzyl N-[(2S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]heptan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]heptan-2-yl]carbamate
• PubChem CID: 59028964
• Molecular Formula: C29H36N4O5S
• Molecular Weight: 552.70 g/mol
• Exact Mass: 552.24
• IUPAC Name: benzyl N-[(2S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]heptan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1
• InChI: InChI=1S/C29H36N4O5S/c1-29(2,3)38-27(35)30-18-12-6-11-17-23(32-28(36)37-19-21-13-7-4-8-14-21)25(34)33-26-31-24(20-39-26)22-15-9-5-10-16-22/h4-5,7-10,13-16,20,23H,6,11-12,17-19H2,1-3H3,(H,30,35)(H,32,36)(H,31,33,34)/t23-/m0/s1
• InChIKey: YKBGDLKOVMRWNE-QHCPKHFHSA-N
• XLogP: 6.13
• TPSA: 118.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.70
LogP ≤ 5	6.13
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 benzyl N-[(2S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]heptan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]heptan-2-yl]carbamate (CID 59028964) is benzyl N-[(2S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]heptan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]heptan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]heptan-2-yl]carbamate is CC(C)(C)OC(=O)NCCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1.

What is the InChIKey of benzyl N-[(2S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]heptan-2-yl]carbamate?

The InChIKey is YKBGDLKOVMRWNE-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H36N4O5S/c1-29(2,3)38-27(35)30-18-12-6-11-17-23(32-28(36)37-19-21-13-7-4-8-14-21)25(34)33-26-31-24(20-39-26)22-15-9-5-10-16-22/h4-5,7-10,13-16,20,23H,6,11-12,17-19H2,1-3H3,(H,30,35)(H,32,36)(H,31,33,34)/t23-/m0/s1.

What are the key properties of benzyl N-[(2S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]heptan-2-yl]carbamate?

benzyl N-[(2S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]heptan-2-yl]carbamate has a molecular weight of 552.70 g/mol, XLogP of 6.13, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]heptan-2-yl]carbamate is sourced from PubChem (CID 59028964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).