methyl N-[(1R)-2-[[5-[13-[2-[[[(2S)-butan-2-yl]-[2-(methoxycarbonylamino)acetyl]amino]methyl]-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-oxo-1-phenylethyl]carbamate

C44H50N8O8 — CID 139301757

About methyl N-[(1R)-2-[[5-[13-[2-[[[(2S)-butan-2-yl]-[2-(methoxycarbonylamino)acetyl]amino]methyl]-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-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[[5-[13-[2-[[[(2S)-butan-2-yl]-[2-(methoxycarbonylamino)acetyl]amino]methyl]-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-oxo-1-phenylethyl]carbamate (PubChem CID 139301757) has the molecular formula C44H50N8O8 and a molecular weight of 818.93 g/mol. Its IUPAC name is methyl N-[(1R)-2-[[5-[13-[2-[[[(2S)-butan-2-yl]-[2-(methoxycarbonylamino)acetyl]amino]methyl]-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-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[[5-[13-[2-[[[(2S)-butan-2-yl]-[2-(methoxycarbonylamino)acetyl]amino]methyl]-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-oxo-1-phenylethyl]carbamate
• PubChem CID: 139301757
• Molecular Formula: C44H50N8O8
• Molecular Weight: 818.93 g/mol
• Exact Mass: 818.38
• IUPAC Name: methyl N-[(1R)-2-[[5-[13-[2-[[[(2S)-butan-2-yl]-[2-(methoxycarbonylamino)acetyl]amino]methyl]-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-oxo-1-phenylethyl]carbamate
• SMILES: CC[C@H](C)N(Cc1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc(CN(CC(C)C)C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)cc(c2-4)OC3)[nH]1)C(=O)CNC(=O)OC
• InChI: InChI=1S/C44H50N8O8/c1-7-26(4)52(38(53)19-47-43(55)57-5)22-37-46-18-33(49-37)29-14-31-24-59-34-15-28(13-30-23-60-35(16-29)40(31)39(30)34)32-17-45-36(48-32)21-51(20-25(2)3)42(54)41(50-44(56)58-6)27-11-9-8-10-12-27/h8-18,25-26,41H,7,19-24H2,1-6H3,(H,45,48)(H,46,49)(H,47,55)(H,50,56)/t26-,41+/m0/s1
• InChIKey: ZYMLOQKGXXDCDT-MEACABTOSA-N
• XLogP: 6.48
• TPSA: 193.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.93
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[[5-[13-[2-[[[(2S)-butan-2-yl]-[2-(methoxycarbonylamino)acetyl]amino]methyl]-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-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[(1R)-2-[[5-[13-[2-[[[(2S)-butan-2-yl]-[2-(methoxycarbonylamino)acetyl]amino]methyl]-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-oxo-1-phenylethyl]carbamate (CID 139301757) is methyl N-[(1R)-2-[[5-[13-[2-[[[(2S)-butan-2-yl]-[2-(methoxycarbonylamino)acetyl]amino]methyl]-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-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-2-[[5-[13-[2-[[[(2S)-butan-2-yl]-[2-(methoxycarbonylamino)acetyl]amino]methyl]-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-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-2-[[5-[13-[2-[[[(2S)-butan-2-yl]-[2-(methoxycarbonylamino)acetyl]amino]methyl]-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-oxo-1-phenylethyl]carbamate is CC[C@H](C)N(Cc1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc(CN(CC(C)C)C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)cc(c2-4)OC3)[nH]1)C(=O)CNC(=O)OC.

What is the InChIKey of methyl N-[(1R)-2-[[5-[13-[2-[[[(2S)-butan-2-yl]-[2-(methoxycarbonylamino)acetyl]amino]methyl]-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-oxo-1-phenylethyl]carbamate?

The InChIKey is ZYMLOQKGXXDCDT-MEACABTOSA-N. The full InChI is InChI=1S/C44H50N8O8/c1-7-26(4)52(38(53)19-47-43(55)57-5)22-37-46-18-33(49-37)29-14-31-24-59-34-15-28(13-30-23-60-35(16-29)40(31)39(30)34)32-17-45-36(48-32)21-51(20-25(2)3)42(54)41(50-44(56)58-6)27-11-9-8-10-12-27/h8-18,25-26,41H,7,19-24H2,1-6H3,(H,45,48)(H,46,49)(H,47,55)(H,50,56)/t26-,41+/m0/s1.

What are the key properties of methyl N-[(1R)-2-[[5-[13-[2-[[[(2S)-butan-2-yl]-[2-(methoxycarbonylamino)acetyl]amino]methyl]-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-oxo-1-phenylethyl]carbamate?

methyl N-[(1R)-2-[[5-[13-[2-[[[(2S)-butan-2-yl]-[2-(methoxycarbonylamino)acetyl]amino]methyl]-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-oxo-1-phenylethyl]carbamate has a molecular weight of 818.93 g/mol, XLogP of 6.48, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[[5-[13-[2-[[[(2S)-butan-2-yl]-[2-(methoxycarbonylamino)acetyl]amino]methyl]-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-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 139301757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).