methyl N-[(7S,11S)-11-[5-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3-pyridinyl]-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamate

C46H49N9O6 — CID 140594592

About methyl N-[(7S,11S)-11-[5-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3-pyridinyl]-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamate

methyl N-[(7S,11S)-11-[5-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3-pyridinyl]-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamate (PubChem CID 140594592) has the molecular formula C46H49N9O6 and a molecular weight of 823.96 g/mol. Its IUPAC name is methyl N-[(7S,11S)-11-[5-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3-pyridinyl]-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(7S,11S)-11-[5-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3-pyridinyl]-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamate
• PubChem CID: 140594592
• Molecular Formula: C46H49N9O6
• Molecular Weight: 823.96 g/mol
• Exact Mass: 823.38
• IUPAC Name: methyl N-[(7S,11S)-11-[5-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3-pyridinyl]-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@H]6CC(=O)C7c8c(ccn8C6)CC[C@@H]7NC(=O)OC)[nH]5)cn4)ccc3c2)[nH]1)C(C)C
• InChI: InChI=1S/C46H49N9O6/c1-25(2)40(53-46(59)61-4)44(57)55-16-5-6-37(55)43-49-22-35(51-43)30-10-8-27-18-29(9-7-28(27)19-30)33-13-12-31(21-47-33)36-23-48-42(50-36)32-20-38(56)39-34(52-45(58)60-3)14-11-26-15-17-54(24-32)41(26)39/h7-10,12-13,15,17-19,21-23,25,32,34,37,39-40H,5-6,11,14,16,20,24H2,1-4H3,(H,48,50)(H,49,51)(H,52,58)(H,53,59)/t32-,34-,37-,39?,40?/m0/s1
• InChIKey: ICPOHEZYULTABQ-RQTOWURXSA-N
• XLogP: 7.04
• TPSA: 189.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.96
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(7S,11S)-11-[5-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3-pyridinyl]-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamate?

The IUPAC name of methyl N-[(7S,11S)-11-[5-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3-pyridinyl]-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamate (CID 140594592) is methyl N-[(7S,11S)-11-[5-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3-pyridinyl]-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamate.

What is the SMILES notation for methyl N-[(7S,11S)-11-[5-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3-pyridinyl]-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamate?

The canonical SMILES for methyl N-[(7S,11S)-11-[5-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3-pyridinyl]-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamate is COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@H]6CC(=O)C7c8c(ccn8C6)CC[C@@H]7NC(=O)OC)[nH]5)cn4)ccc3c2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(7S,11S)-11-[5-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3-pyridinyl]-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamate?

The InChIKey is ICPOHEZYULTABQ-RQTOWURXSA-N. The full InChI is InChI=1S/C46H49N9O6/c1-25(2)40(53-46(59)61-4)44(57)55-16-5-6-37(55)43-49-22-35(51-43)30-10-8-27-18-29(9-7-28(27)19-30)33-13-12-31(21-47-33)36-23-48-42(50-36)32-20-38(56)39-34(52-45(58)60-3)14-11-26-15-17-54(24-32)41(26)39/h7-10,12-13,15,17-19,21-23,25,32,34,37,39-40H,5-6,11,14,16,20,24H2,1-4H3,(H,48,50)(H,49,51)(H,52,58)(H,53,59)/t32-,34-,37-,39?,40?/m0/s1.

What are the key properties of methyl N-[(7S,11S)-11-[5-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3-pyridinyl]-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamate?

methyl N-[(7S,11S)-11-[5-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3-pyridinyl]-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamate has a molecular weight of 823.96 g/mol, XLogP of 7.04, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(7S,11S)-11-[5-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3-pyridinyl]-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamate is sourced from PubChem (CID 140594592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).