methyl N-[(2S,8S)-16-[4-[4-[2-[(2S)-1-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate

C46H51F3N8O5 — CID 53345692

About methyl N-[(2S,8S)-16-[4-[4-[2-[(2S)-1-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate

methyl N-[(2S,8S)-16-[4-[4-[2-[(2S)-1-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate (PubChem CID 53345692) has the molecular formula C46H51F3N8O5 and a molecular weight of 852.96 g/mol. Its IUPAC name is methyl N-[(2S,8S)-16-[4-[4-[2-[(2S)-1-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S,8S)-16-[4-[4-[2-[(2S)-1-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate
• PubChem CID: 53345692
• Molecular Formula: C46H51F3N8O5
• Molecular Weight: 852.96 g/mol
• Exact Mass: 852.39
• IUPAC Name: methyl N-[(2S,8S)-16-[4-[4-[2-[(2S)-1-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate
• SMILES: COC(=O)N[C@H]1CCCCOCc2[nH]c(nc2-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)C(c5cccc(C(F)(F)F)c5)N(C)C)[nH]4)cc3)cc2)[C@@H]2CCCN2C1=O
• InChI: InChI=1S/C46H51F3N8O5/c1-55(2)40(32-9-6-10-33(25-32)46(47,48)49)44(59)57-23-7-12-37(57)41-50-26-35(51-41)30-18-14-28(15-19-30)29-16-20-31(21-17-29)39-36-27-62-24-5-4-11-34(53-45(60)61-3)43(58)56-22-8-13-38(56)42(52-36)54-39/h6,9-10,14-21,25-26,34,37-38,40H,4-5,7-8,11-13,22-24,27H2,1-3H3,(H,50,51)(H,52,54)(H,53,60)/t34-,37-,38-,40?/m0/s1
• InChIKey: KQGSGVDGRDXGPU-OXOPBSMISA-N
• XLogP: 8.21
• TPSA: 148.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.96
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,8S)-16-[4-[4-[2-[(2S)-1-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate?

The IUPAC name of methyl N-[(2S,8S)-16-[4-[4-[2-[(2S)-1-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate (CID 53345692) is methyl N-[(2S,8S)-16-[4-[4-[2-[(2S)-1-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate.

What is the SMILES notation for methyl N-[(2S,8S)-16-[4-[4-[2-[(2S)-1-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate?

The canonical SMILES for methyl N-[(2S,8S)-16-[4-[4-[2-[(2S)-1-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate is COC(=O)N[C@H]1CCCCOCc2[nH]c(nc2-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)C(c5cccc(C(F)(F)F)c5)N(C)C)[nH]4)cc3)cc2)[C@@H]2CCCN2C1=O.

What is the InChIKey of methyl N-[(2S,8S)-16-[4-[4-[2-[(2S)-1-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate?

The InChIKey is KQGSGVDGRDXGPU-OXOPBSMISA-N. The full InChI is InChI=1S/C46H51F3N8O5/c1-55(2)40(32-9-6-10-33(25-32)46(47,48)49)44(59)57-23-7-12-37(57)41-50-26-35(51-41)30-18-14-28(15-19-30)29-16-20-31(21-17-29)39-36-27-62-24-5-4-11-34(53-45(60)61-3)43(58)56-22-8-13-38(56)42(52-36)54-39/h6,9-10,14-21,25-26,34,37-38,40H,4-5,7-8,11-13,22-24,27H2,1-3H3,(H,50,51)(H,52,54)(H,53,60)/t34-,37-,38-,40?/m0/s1.

What are the key properties of methyl N-[(2S,8S)-16-[4-[4-[2-[(2S)-1-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate?

methyl N-[(2S,8S)-16-[4-[4-[2-[(2S)-1-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate has a molecular weight of 852.96 g/mol, XLogP of 8.21, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S,8S)-16-[4-[4-[2-[(2S)-1-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate is sourced from PubChem (CID 53345692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).