methyl N-[1-[(2S)-2-[4-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

C37H41F3N8O6 — CID 143630495

About methyl N-[1-[(2S)-2-[4-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

methyl N-[1-[(2S)-2-[4-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 143630495) has the molecular formula C37H41F3N8O6 and a molecular weight of 750.78 g/mol. Its IUPAC name is methyl N-[1-[(2S)-2-[4-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[(2S)-2-[4-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 143630495
• Molecular Formula: C37H41F3N8O6
• Molecular Weight: 750.78 g/mol
• Exact Mass: 750.31
• IUPAC Name: methyl N-[1-[(2S)-2-[4-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
• SMILES: COC(=O)NC(C)C(=O)N1CCC[C@H]1c1nc(-c2ccc(-c3ccc(-c4cnc(C5CCCN5C(=O)[C@H](C)NC(=O)OC)[nH]4)cc3)cc2)c(C(F)(F)F)[nH]1
• InChI: InChI=1S/C37H41F3N8O6/c1-20(42-35(51)53-3)33(49)47-17-5-7-27(47)31-41-19-26(44-31)24-13-9-22(10-14-24)23-11-15-25(16-12-23)29-30(37(38,39)40)46-32(45-29)28-8-6-18-48(28)34(50)21(2)43-36(52)54-4/h9-16,19-21,27-28H,5-8,17-18H2,1-4H3,(H,41,44)(H,42,51)(H,43,52)(H,45,46)/t20-,21?,27?,28-/m0/s1
• InChIKey: AKRHHYZMCINOPP-QMRUFEKOSA-N
• XLogP: 5.97
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.78
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[(2S)-2-[4-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[(2S)-2-[4-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 143630495) is methyl N-[1-[(2S)-2-[4-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[(2S)-2-[4-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[(2S)-2-[4-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is COC(=O)NC(C)C(=O)N1CCC[C@H]1c1nc(-c2ccc(-c3ccc(-c4cnc(C5CCCN5C(=O)[C@H](C)NC(=O)OC)[nH]4)cc3)cc2)c(C(F)(F)F)[nH]1.

What is the InChIKey of methyl N-[1-[(2S)-2-[4-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

The InChIKey is AKRHHYZMCINOPP-QMRUFEKOSA-N. The full InChI is InChI=1S/C37H41F3N8O6/c1-20(42-35(51)53-3)33(49)47-17-5-7-27(47)31-41-19-26(44-31)24-13-9-22(10-14-24)23-11-15-25(16-12-23)29-30(37(38,39)40)46-32(45-29)28-8-6-18-48(28)34(50)21(2)43-36(52)54-4/h9-16,19-21,27-28H,5-8,17-18H2,1-4H3,(H,41,44)(H,42,51)(H,43,52)(H,45,46)/t20-,21?,27?,28-/m0/s1.

What are the key properties of methyl N-[1-[(2S)-2-[4-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

methyl N-[1-[(2S)-2-[4-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 750.78 g/mol, XLogP of 5.97, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[(2S)-2-[4-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 143630495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).