methyl N-[(2S)-1-[(2S)-2-[5-ethyl-4-[15-[5-ethyl-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]-10,10-dimethyl-8,12-dioxatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C49H66N8O8 — CID 71680361

About methyl N-[(2S)-1-[(2S)-2-[5-ethyl-4-[15-[5-ethyl-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]-10,10-dimethyl-8,12-dioxatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-ethyl-4-[15-[5-ethyl-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]-10,10-dimethyl-8,12-dioxatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 71680361) has the molecular formula C49H66N8O8 and a molecular weight of 895.11 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-ethyl-4-[15-[5-ethyl-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]-10,10-dimethyl-8,12-dioxatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-ethyl-4-[15-[5-ethyl-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]-10,10-dimethyl-8,12-dioxatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 71680361
• Molecular Formula: C49H66N8O8
• Molecular Weight: 895.11 g/mol
• Exact Mass: 894.50
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-ethyl-4-[15-[5-ethyl-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]-10,10-dimethyl-8,12-dioxatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CCc1[nH]c([C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)nc1-c1ccc2c(c1)OCC(C)(C)COc1cc(-c3nc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c3CC)ccc1-2
• InChI: InChI=1S/C49H66N8O8/c1-11-33-41(52-43(50-33)35-15-13-21-56(35)45(58)39(27(3)4)54-47(60)62-9)29-17-19-31-32-20-18-30(24-38(32)65-26-49(7,8)25-64-37(31)23-29)42-34(12-2)51-44(53-42)36-16-14-22-57(36)46(59)40(28(5)6)55-48(61)63-10/h17-20,23-24,27-28,35-36,39-40H,11-16,21-22,25-26H2,1-10H3,(H,50,52)(H,51,53)(H,54,60)(H,55,61)/t35-,36-,39-,40-/m0/s1
• InChIKey: RQBLNFWQRHEUJK-KEAHXZLPSA-N
• XLogP: 8.14
• TPSA: 193.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.11
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-ethyl-4-[15-[5-ethyl-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]-10,10-dimethyl-8,12-dioxatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-ethyl-4-[15-[5-ethyl-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]-10,10-dimethyl-8,12-dioxatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 71680361) is methyl N-[(2S)-1-[(2S)-2-[5-ethyl-4-[15-[5-ethyl-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]-10,10-dimethyl-8,12-dioxatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-ethyl-4-[15-[5-ethyl-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]-10,10-dimethyl-8,12-dioxatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-ethyl-4-[15-[5-ethyl-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]-10,10-dimethyl-8,12-dioxatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CCc1[nH]c([C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)nc1-c1ccc2c(c1)OCC(C)(C)COc1cc(-c3nc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c3CC)ccc1-2.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-ethyl-4-[15-[5-ethyl-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]-10,10-dimethyl-8,12-dioxatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is RQBLNFWQRHEUJK-KEAHXZLPSA-N. The full InChI is InChI=1S/C49H66N8O8/c1-11-33-41(52-43(50-33)35-15-13-21-56(35)45(58)39(27(3)4)54-47(60)62-9)29-17-19-31-32-20-18-30(24-38(32)65-26-49(7,8)25-64-37(31)23-29)42-34(12-2)51-44(53-42)36-16-14-22-57(36)46(59)40(28(5)6)55-48(61)63-10/h17-20,23-24,27-28,35-36,39-40H,11-16,21-22,25-26H2,1-10H3,(H,50,52)(H,51,53)(H,54,60)(H,55,61)/t35-,36-,39-,40-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-ethyl-4-[15-[5-ethyl-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]-10,10-dimethyl-8,12-dioxatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-ethyl-4-[15-[5-ethyl-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]-10,10-dimethyl-8,12-dioxatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 895.11 g/mol, XLogP of 8.14, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-ethyl-4-[15-[5-ethyl-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]-10,10-dimethyl-8,12-dioxatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 71680361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).