methyl N-[(1R)-1-cyclohexa-1,5-dien-1-yl-2-[[5-[13-[2-[(2S,4S)-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]carbamate

C41H47N7O6 — CID 67682590

About methyl N-[(1R)-1-cyclohexa-1,5-dien-1-yl-2-[[5-[13-[2-[(2S,4S)-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]carbamate

methyl N-[(1R)-1-cyclohexa-1,5-dien-1-yl-2-[[5-[13-[2-[(2S,4S)-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]carbamate (PubChem CID 67682590) has the molecular formula C41H47N7O6 and a molecular weight of 733.87 g/mol. Its IUPAC name is methyl N-[(1R)-1-cyclohexa-1,5-dien-1-yl-2-[[5-[13-[2-[(2S,4S)-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-1-cyclohexa-1,5-dien-1-yl-2-[[5-[13-[2-[(2S,4S)-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]carbamate
• PubChem CID: 67682590
• Molecular Formula: C41H47N7O6
• Molecular Weight: 733.87 g/mol
• Exact Mass: 733.36
• IUPAC Name: methyl N-[(1R)-1-cyclohexa-1,5-dien-1-yl-2-[[5-[13-[2-[(2S,4S)-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]carbamate
• SMILES: COC[C@@H]1CN[C@H](c2ncc(-c3cc4c5c(c3)OCc3cc(-c6cnc(CN(CC(C)C)C(=O)[C@H](NC(=O)OC)C7=CCCC=C7)[nH]6)cc(c3-5)OC4)[nH]2)C1
• InChI: InChI=1S/C41H47N7O6/c1-23(2)18-48(40(49)38(47-41(50)52-4)25-8-6-5-7-9-25)19-35-43-16-31(45-35)26-11-28-21-54-34-14-27(12-29-22-53-33(13-26)36(28)37(29)34)32-17-44-39(46-32)30-10-24(15-42-30)20-51-3/h6,8-9,11-14,16-17,23-24,30,38,42H,5,7,10,15,18-22H2,1-4H3,(H,43,45)(H,44,46)(H,47,50)/t24-,30-,38+/m0/s1
• InChIKey: VLOQRQXVVMXNDI-PKHLHXEOSA-N
• XLogP: 6.20
• TPSA: 155.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.87
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-1-cyclohexa-1,5-dien-1-yl-2-[[5-[13-[2-[(2S,4S)-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[(1R)-1-cyclohexa-1,5-dien-1-yl-2-[[5-[13-[2-[(2S,4S)-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]carbamate (CID 67682590) is methyl N-[(1R)-1-cyclohexa-1,5-dien-1-yl-2-[[5-[13-[2-[(2S,4S)-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-1-cyclohexa-1,5-dien-1-yl-2-[[5-[13-[2-[(2S,4S)-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-1-cyclohexa-1,5-dien-1-yl-2-[[5-[13-[2-[(2S,4S)-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]carbamate is COC[C@@H]1CN[C@H](c2ncc(-c3cc4c5c(c3)OCc3cc(-c6cnc(CN(CC(C)C)C(=O)[C@H](NC(=O)OC)C7=CCCC=C7)[nH]6)cc(c3-5)OC4)[nH]2)C1.

What is the InChIKey of methyl N-[(1R)-1-cyclohexa-1,5-dien-1-yl-2-[[5-[13-[2-[(2S,4S)-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]carbamate?

The InChIKey is VLOQRQXVVMXNDI-PKHLHXEOSA-N. The full InChI is InChI=1S/C41H47N7O6/c1-23(2)18-48(40(49)38(47-41(50)52-4)25-8-6-5-7-9-25)19-35-43-16-31(45-35)26-11-28-21-54-34-14-27(12-29-22-53-33(13-26)36(28)37(29)34)32-17-44-39(46-32)30-10-24(15-42-30)20-51-3/h6,8-9,11-14,16-17,23-24,30,38,42H,5,7,10,15,18-22H2,1-4H3,(H,43,45)(H,44,46)(H,47,50)/t24-,30-,38+/m0/s1.

What are the key properties of methyl N-[(1R)-1-cyclohexa-1,5-dien-1-yl-2-[[5-[13-[2-[(2S,4S)-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]carbamate?

methyl N-[(1R)-1-cyclohexa-1,5-dien-1-yl-2-[[5-[13-[2-[(2S,4S)-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]carbamate has a molecular weight of 733.87 g/mol, XLogP of 6.20, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-1-cyclohexa-1,5-dien-1-yl-2-[[5-[13-[2-[(2S,4S)-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 67682590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).