methyl N-[(2S)-1-[(2S,6S)-2-ethyl-6-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C50H64N8O6 — CID 144563502

About methyl N-[(2S)-1-[(2S,6S)-2-ethyl-6-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S,6S)-2-ethyl-6-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 144563502) has the molecular formula C50H64N8O6 and a molecular weight of 873.11 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,6S)-2-ethyl-6-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S,6S)-2-ethyl-6-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 144563502
• Molecular Formula: C50H64N8O6
• Molecular Weight: 873.11 g/mol
• Exact Mass: 872.49
• IUPAC Name: methyl N-[(2S)-1-[(2S,6S)-2-ethyl-6-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CC[C@H]1CCC[C@@H](c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)c5c4C4CCC5C4)cc3)[nH]2)N1C(=O)[C@@H](NC(=O)OC)C(C)C
• InChI: InChI=1S/C50H64N8O6/c1-8-33-10-9-11-39(57(33)47(59)42(26(2)3)55-49(61)63-6)45-51-24-37(53-45)29-14-12-28(13-15-29)35-20-21-36(41-31-17-16-30(22-31)40(35)41)38-25-52-46(54-38)44-32-18-19-34(23-32)58(44)48(60)43(27(4)5)56-50(62)64-7/h12-15,20-21,24-27,30-34,39,42-44H,8-11,16-19,22-23H2,1-7H3,(H,51,53)(H,52,54)(H,55,61)(H,56,62)/t30?,31?,32-,33-,34+,39-,42-,43-,44-/m0/s1
• InChIKey: KJJSBGAWBPSYGA-LNRWWCCDSA-N
• XLogP: 9.14
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.11
LogP ≤ 5	9.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S,6S)-2-ethyl-6-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S,6S)-2-ethyl-6-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 144563502) is methyl N-[(2S)-1-[(2S,6S)-2-ethyl-6-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S,6S)-2-ethyl-6-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S,6S)-2-ethyl-6-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CC[C@H]1CCC[C@@H](c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)c5c4C4CCC5C4)cc3)[nH]2)N1C(=O)[C@@H](NC(=O)OC)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S,6S)-2-ethyl-6-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is KJJSBGAWBPSYGA-LNRWWCCDSA-N. The full InChI is InChI=1S/C50H64N8O6/c1-8-33-10-9-11-39(57(33)47(59)42(26(2)3)55-49(61)63-6)45-51-24-37(53-45)29-14-12-28(13-15-29)35-20-21-36(41-31-17-16-30(22-31)40(35)41)38-25-52-46(54-38)44-32-18-19-34(23-32)58(44)48(60)43(27(4)5)56-50(62)64-7/h12-15,20-21,24-27,30-34,39,42-44H,8-11,16-19,22-23H2,1-7H3,(H,51,53)(H,52,54)(H,55,61)(H,56,62)/t30?,31?,32-,33-,34+,39-,42-,43-,44-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S,6S)-2-ethyl-6-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S,6S)-2-ethyl-6-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 873.11 g/mol, XLogP of 9.14, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S,6S)-2-ethyl-6-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 144563502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).