[(2S,11S)-2-[5-[2-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-5-yl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamic acid

C44H44N10O6 — CID 123321284

About [(2S,11S)-2-[5-[2-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-5-yl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamic acid

[(2S,11S)-2-[5-[2-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-5-yl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamic acid (PubChem CID 123321284) has the molecular formula C44H44N10O6 and a molecular weight of 808.90 g/mol. Its IUPAC name is [(2S,11S)-2-[5-[2-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-5-yl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S,11S)-2-[5-[2-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-5-yl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamic acid
• PubChem CID: 123321284
• Molecular Formula: C44H44N10O6
• Molecular Weight: 808.90 g/mol
• Exact Mass: 808.34
• IUPAC Name: [(2S,11S)-2-[5-[2-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-5-yl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamic acid
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ncc(-c5cnc([C@@H]6Cc7cccc8c7N6C(=O)[C@@H](NC(=O)O)CC8)[nH]5)cn4)ccc3c2)[nH]1)C(C)C
• InChI: InChI=1S/C44H44N10O6/c1-23(2)36(52-44(59)60-3)42(56)53-15-5-8-34(53)39-47-21-32(49-39)27-11-9-26-17-29(12-10-25(26)16-27)38-45-19-30(20-46-38)33-22-48-40(50-33)35-18-28-7-4-6-24-13-14-31(51-43(57)58)41(55)54(35)37(24)28/h4,6-7,9-12,16-17,19-23,31,34-36,51H,5,8,13-15,18H2,1-3H3,(H,47,49)(H,48,50)(H,52,59)(H,57,58)/t31-,34-,35-,36-/m0/s1
• InChIKey: IWJVRVGIRRQOFQ-SNZVYYTPSA-N
• XLogP: 6.33
• TPSA: 211.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.90
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2S,11S)-2-[5-[2-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-5-yl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamic acid?

The IUPAC name of [(2S,11S)-2-[5-[2-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-5-yl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamic acid (CID 123321284) is [(2S,11S)-2-[5-[2-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-5-yl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamic acid.

What is the SMILES notation for [(2S,11S)-2-[5-[2-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-5-yl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamic acid?

The canonical SMILES for [(2S,11S)-2-[5-[2-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-5-yl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamic acid is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ncc(-c5cnc([C@@H]6Cc7cccc8c7N6C(=O)[C@@H](NC(=O)O)CC8)[nH]5)cn4)ccc3c2)[nH]1)C(C)C.

What is the InChIKey of [(2S,11S)-2-[5-[2-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-5-yl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamic acid?

The InChIKey is IWJVRVGIRRQOFQ-SNZVYYTPSA-N. The full InChI is InChI=1S/C44H44N10O6/c1-23(2)36(52-44(59)60-3)42(56)53-15-5-8-34(53)39-47-21-32(49-39)27-11-9-26-17-29(12-10-25(26)16-27)38-45-19-30(20-46-38)33-22-48-40(50-33)35-18-28-7-4-6-24-13-14-31(51-43(57)58)41(55)54(35)37(24)28/h4,6-7,9-12,16-17,19-23,31,34-36,51H,5,8,13-15,18H2,1-3H3,(H,47,49)(H,48,50)(H,52,59)(H,57,58)/t31-,34-,35-,36-/m0/s1.

What are the key properties of [(2S,11S)-2-[5-[2-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-5-yl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamic acid?

[(2S,11S)-2-[5-[2-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-5-yl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamic acid has a molecular weight of 808.90 g/mol, XLogP of 6.33, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,11S)-2-[5-[2-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-5-yl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamic acid is sourced from PubChem (CID 123321284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).