benzyl N-[1-[[(2S)-1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]propan-2-yl]carbamate

C41H45F3N4O7 — CID 90301490

About benzyl N-[1-[[(2S)-1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]propan-2-yl]carbamate

benzyl N-[1-[[(2S)-1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]propan-2-yl]carbamate (PubChem CID 90301490) has the molecular formula C41H45F3N4O7 and a molecular weight of 762.83 g/mol. Its IUPAC name is benzyl N-[1-[[(2S)-1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[[(2S)-1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]propan-2-yl]carbamate
• PubChem CID: 90301490
• Molecular Formula: C41H45F3N4O7
• Molecular Weight: 762.83 g/mol
• Exact Mass: 762.32
• IUPAC Name: benzyl N-[1-[[(2S)-1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]propan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NCc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)C(Cc2ccc(OCC(F)(F)F)cc2)NC(=O)OCc2ccccc2)cc1
• InChI: InChI=1S/C41H45F3N4O7/c1-40(2,3)55-38(51)46-25-31-16-14-30(15-17-31)24-45-36(49)34(22-28-10-6-4-7-11-28)47-37(50)35(48-39(52)53-26-32-12-8-5-9-13-32)23-29-18-20-33(21-19-29)54-27-41(42,43)44/h4-21,34-35H,22-27H2,1-3H3,(H,45,49)(H,46,51)(H,47,50)(H,48,52)/t34-,35?/m0/s1
• InChIKey: WMHQVDOABIOEGU-SFCXHYMASA-N
• XLogP: 6.53
• TPSA: 144.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.83
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[[(2S)-1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]propan-2-yl]carbamate?

The IUPAC name of benzyl N-[1-[[(2S)-1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]propan-2-yl]carbamate (CID 90301490) is benzyl N-[1-[[(2S)-1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]propan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[1-[[(2S)-1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]propan-2-yl]carbamate?

The canonical SMILES for benzyl N-[1-[[(2S)-1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]propan-2-yl]carbamate is CC(C)(C)OC(=O)NCc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)C(Cc2ccc(OCC(F)(F)F)cc2)NC(=O)OCc2ccccc2)cc1.

What is the InChIKey of benzyl N-[1-[[(2S)-1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]propan-2-yl]carbamate?

The InChIKey is WMHQVDOABIOEGU-SFCXHYMASA-N. The full InChI is InChI=1S/C41H45F3N4O7/c1-40(2,3)55-38(51)46-25-31-16-14-30(15-17-31)24-45-36(49)34(22-28-10-6-4-7-11-28)47-37(50)35(48-39(52)53-26-32-12-8-5-9-13-32)23-29-18-20-33(21-19-29)54-27-41(42,43)44/h4-21,34-35H,22-27H2,1-3H3,(H,45,49)(H,46,51)(H,47,50)(H,48,52)/t34-,35?/m0/s1.

What are the key properties of benzyl N-[1-[[(2S)-1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]propan-2-yl]carbamate?

benzyl N-[1-[[(2S)-1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]propan-2-yl]carbamate has a molecular weight of 762.83 g/mol, XLogP of 6.53, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[[(2S)-1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]propan-2-yl]carbamate is sourced from PubChem (CID 90301490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).