methyl N-[(2S,3R)-3-methoxy-1-[(2S,4S)-2-[5-[13-[2-[(1S)-1-[[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-(2-methylpropyl)amino]ethyl]-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]-4-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C45H58N8O10 — CID 155070554

About methyl N-[(2S,3R)-3-methoxy-1-[(2S,4S)-2-[5-[13-[2-[(1S)-1-[[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-(2-methylpropyl)amino]ethyl]-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]-4-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

methyl N-[(2S,3R)-3-methoxy-1-[(2S,4S)-2-[5-[13-[2-[(1S)-1-[[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-(2-methylpropyl)amino]ethyl]-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]-4-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 155070554) has the molecular formula C45H58N8O10 and a molecular weight of 871.00 g/mol. Its IUPAC name is methyl N-[(2S,3R)-3-methoxy-1-[(2S,4S)-2-[5-[13-[2-[(1S)-1-[[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-(2-methylpropyl)amino]ethyl]-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]-4-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S,3R)-3-methoxy-1-[(2S,4S)-2-[5-[13-[2-[(1S)-1-[[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-(2-methylpropyl)amino]ethyl]-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]-4-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 155070554
• Molecular Formula: C45H58N8O10
• Molecular Weight: 871.00 g/mol
• Exact Mass: 870.43
• IUPAC Name: methyl N-[(2S,3R)-3-methoxy-1-[(2S,4S)-2-[5-[13-[2-[(1S)-1-[[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-(2-methylpropyl)amino]ethyl]-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]-4-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N(CC(C)C)[C@@H](C)c1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc([C@@H]6C[C@H](C)CN6C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)[nH]5)cc(c2-4)OC3)[nH]1)[C@@H](C)OC
• InChI: InChI=1S/C45H58N8O10/c1-22(2)18-52(42(54)38(25(5)58-7)50-44(56)60-9)24(4)40-46-16-31(48-40)27-12-29-20-63-35-15-28(13-30-21-62-34(14-27)36(29)37(30)35)32-17-47-41(49-32)33-11-23(3)19-53(33)43(55)39(26(6)59-8)51-45(57)61-10/h12-17,22-26,33,38-39H,11,18-21H2,1-10H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57)/t23-,24-,25+,26+,33-,38-,39-/m0/s1
• InChIKey: GJQQHLMOJAFZMB-KAYAZWAFSA-N
• XLogP: 5.89
• TPSA: 211.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	871.00
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3R)-3-methoxy-1-[(2S,4S)-2-[5-[13-[2-[(1S)-1-[[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-(2-methylpropyl)amino]ethyl]-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]-4-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S,3R)-3-methoxy-1-[(2S,4S)-2-[5-[13-[2-[(1S)-1-[[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-(2-methylpropyl)amino]ethyl]-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]-4-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 155070554) is methyl N-[(2S,3R)-3-methoxy-1-[(2S,4S)-2-[5-[13-[2-[(1S)-1-[[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-(2-methylpropyl)amino]ethyl]-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]-4-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S,3R)-3-methoxy-1-[(2S,4S)-2-[5-[13-[2-[(1S)-1-[[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-(2-methylpropyl)amino]ethyl]-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]-4-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S,3R)-3-methoxy-1-[(2S,4S)-2-[5-[13-[2-[(1S)-1-[[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-(2-methylpropyl)amino]ethyl]-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]-4-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N(CC(C)C)[C@@H](C)c1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc([C@@H]6C[C@H](C)CN6C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)[nH]5)cc(c2-4)OC3)[nH]1)[C@@H](C)OC.

What is the InChIKey of methyl N-[(2S,3R)-3-methoxy-1-[(2S,4S)-2-[5-[13-[2-[(1S)-1-[[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-(2-methylpropyl)amino]ethyl]-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]-4-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The InChIKey is GJQQHLMOJAFZMB-KAYAZWAFSA-N. The full InChI is InChI=1S/C45H58N8O10/c1-22(2)18-52(42(54)38(25(5)58-7)50-44(56)60-9)24(4)40-46-16-31(48-40)27-12-29-20-63-35-15-28(13-30-21-62-34(14-27)36(29)37(30)35)32-17-47-41(49-32)33-11-23(3)19-53(33)43(55)39(26(6)59-8)51-45(57)61-10/h12-17,22-26,33,38-39H,11,18-21H2,1-10H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57)/t23-,24-,25+,26+,33-,38-,39-/m0/s1.

What are the key properties of methyl N-[(2S,3R)-3-methoxy-1-[(2S,4S)-2-[5-[13-[2-[(1S)-1-[[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-(2-methylpropyl)amino]ethyl]-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]-4-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

methyl N-[(2S,3R)-3-methoxy-1-[(2S,4S)-2-[5-[13-[2-[(1S)-1-[[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-(2-methylpropyl)amino]ethyl]-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]-4-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 871.00 g/mol, XLogP of 5.89, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S,3R)-3-methoxy-1-[(2S,4S)-2-[5-[13-[2-[(1S)-1-[[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-(2-methylpropyl)amino]ethyl]-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]-4-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 155070554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).