tert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[2-[4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]phenyl]ethyl]carbamate

C31H40N4O6S — CID 155703578

About tert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[2-[4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]phenyl]ethyl]carbamate

tert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[2-[4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]phenyl]ethyl]carbamate (PubChem CID 155703578) has the molecular formula C31H40N4O6S and a molecular weight of 596.75 g/mol. Its IUPAC name is tert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[2-[4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]phenyl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[2-[4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]phenyl]ethyl]carbamate
• PubChem CID: 155703578
• Molecular Formula: C31H40N4O6S
• Molecular Weight: 596.75 g/mol
• Exact Mass: 596.27
• IUPAC Name: tert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[2-[4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]phenyl]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1nc(CC(=O)Nc2ccc(CCN(C[C@H](O)c3ccccc3)C(=O)OC(C)(C)C)cc2)cs1
• InChI: InChI=1S/C31H40N4O6S/c1-30(2,3)40-28(38)34-27-33-24(20-42-27)18-26(37)32-23-14-12-21(13-15-23)16-17-35(29(39)41-31(4,5)6)19-25(36)22-10-8-7-9-11-22/h7-15,20,25,36H,16-19H2,1-6H3,(H,32,37)(H,33,34,38)/t25-/m0/s1
• InChIKey: QUYZYPLYNJIGNH-VWLOTQADSA-N
• XLogP: 6.18
• TPSA: 130.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.75
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[2-[4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]phenyl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[2-[4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]phenyl]ethyl]carbamate (CID 155703578) is tert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[2-[4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]phenyl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[2-[4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]phenyl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[2-[4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]phenyl]ethyl]carbamate is CC(C)(C)OC(=O)Nc1nc(CC(=O)Nc2ccc(CCN(C[C@H](O)c3ccccc3)C(=O)OC(C)(C)C)cc2)cs1.

What is the InChIKey of tert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[2-[4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]phenyl]ethyl]carbamate?

The InChIKey is QUYZYPLYNJIGNH-VWLOTQADSA-N. The full InChI is InChI=1S/C31H40N4O6S/c1-30(2,3)40-28(38)34-27-33-24(20-42-27)18-26(37)32-23-14-12-21(13-15-23)16-17-35(29(39)41-31(4,5)6)19-25(36)22-10-8-7-9-11-22/h7-15,20,25,36H,16-19H2,1-6H3,(H,32,37)(H,33,34,38)/t25-/m0/s1.

What are the key properties of tert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[2-[4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]phenyl]ethyl]carbamate?

tert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[2-[4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]phenyl]ethyl]carbamate has a molecular weight of 596.75 g/mol, XLogP of 6.18, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[2-[4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]phenyl]ethyl]carbamate is sourced from PubChem (CID 155703578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).