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

C37H43F3N8O6 — CID 130410286

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

methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[[[(2S)-2-(methoxycarbonylamino)propanoyl]-propylamino]methyl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 130410286) has the molecular formula C37H43F3N8O6 and a molecular weight of 752.79 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[[[(2S)-2-(methoxycarbonylamino)propanoyl]-propylamino]methyl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[[[(2S)-2-(methoxycarbonylamino)propanoyl]-propylamino]methyl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 130410286
• Molecular Formula: C37H43F3N8O6
• Molecular Weight: 752.79 g/mol
• Exact Mass: 752.33
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[[[(2S)-2-(methoxycarbonylamino)propanoyl]-propylamino]methyl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
• SMILES: CCCN(Cc1nc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](C)NC(=O)OC)[nH]4)cc3)cc2)c(C(F)(F)F)[nH]1)C(=O)[C@H](C)NC(=O)OC
• InChI: InChI=1S/C37H43F3N8O6/c1-6-17-47(33(49)21(2)42-35(51)53-4)20-29-45-30(31(46-29)37(38,39)40)26-15-11-24(12-16-26)23-9-13-25(14-10-23)27-19-41-32(44-27)28-8-7-18-48(28)34(50)22(3)43-36(52)54-5/h9-16,19,21-22,28H,6-8,17-18,20H2,1-5H3,(H,41,44)(H,42,51)(H,43,52)(H,45,46)/t21-,22-,28-/m0/s1
• InChIKey: PQZQUCFSJRWOGX-VPYPWEPUSA-N
• XLogP: 6.04
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.79
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[[[(2S)-2-(methoxycarbonylamino)propanoyl]-propylamino]methyl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 130410286) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[[[(2S)-2-(methoxycarbonylamino)propanoyl]-propylamino]methyl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[[[(2S)-2-(methoxycarbonylamino)propanoyl]-propylamino]methyl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is CCCN(Cc1nc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](C)NC(=O)OC)[nH]4)cc3)cc2)c(C(F)(F)F)[nH]1)C(=O)[C@H](C)NC(=O)OC.

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

The InChIKey is PQZQUCFSJRWOGX-VPYPWEPUSA-N. The full InChI is InChI=1S/C37H43F3N8O6/c1-6-17-47(33(49)21(2)42-35(51)53-4)20-29-45-30(31(46-29)37(38,39)40)26-15-11-24(12-16-26)23-9-13-25(14-10-23)27-19-41-32(44-27)28-8-7-18-48(28)34(50)22(3)43-36(52)54-5/h9-16,19,21-22,28H,6-8,17-18,20H2,1-5H3,(H,41,44)(H,42,51)(H,43,52)(H,45,46)/t21-,22-,28-/m0/s1.

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

methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[[[(2S)-2-(methoxycarbonylamino)propanoyl]-propylamino]methyl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 752.79 g/mol, XLogP of 6.04, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[[[(2S)-2-(methoxycarbonylamino)propanoyl]-propylamino]methyl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 130410286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).