methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(3S,4S)-2-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C44H54N8O7 — CID 129108015

About methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(3S,4S)-2-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(3S,4S)-2-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 129108015) has the molecular formula C44H54N8O7 and a molecular weight of 806.96 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(3S,4S)-2-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(3S,4S)-2-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 129108015
• Molecular Formula: C44H54N8O7
• Molecular Weight: 806.96 g/mol
• Exact Mass: 806.41
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(3S,4S)-2-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)CCc2cc(-c4cnc([C@@H]5[C@H]6CCC(C6)N5C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)[nH]4)ccc2-3)[nH]1)C(C)C
• InChI: InChI=1S/C44H54N8O7/c1-23(2)36(49-43(55)58-5)41(53)51-17-7-8-35(51)39-45-21-33(47-39)27-12-15-31-25(18-27)9-10-26-19-28(13-16-32(26)31)34-22-46-40(48-34)38-29-11-14-30(20-29)52(38)42(54)37(24(3)57-4)50-44(56)59-6/h12-13,15-16,18-19,21-24,29-30,35-38H,7-11,14,17,20H2,1-6H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56)/t24-,29+,30?,35+,36+,37+,38+/m1/s1
• InChIKey: LYYFMSLKCDULQH-JJAJGXFGSA-N
• XLogP: 6.09
• TPSA: 183.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.96
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(3S,4S)-2-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(3S,4S)-2-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 129108015) is methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(3S,4S)-2-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(3S,4S)-2-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(3S,4S)-2-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)CCc2cc(-c4cnc([C@@H]5[C@H]6CCC(C6)N5C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)[nH]4)ccc2-3)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(3S,4S)-2-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is LYYFMSLKCDULQH-JJAJGXFGSA-N. The full InChI is InChI=1S/C44H54N8O7/c1-23(2)36(49-43(55)58-5)41(53)51-17-7-8-35(51)39-45-21-33(47-39)27-12-15-31-25(18-27)9-10-26-19-28(13-16-32(26)31)34-22-46-40(48-34)38-29-11-14-30(20-29)52(38)42(54)37(24(3)57-4)50-44(56)59-6/h12-13,15-16,18-19,21-24,29-30,35-38H,7-11,14,17,20H2,1-6H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56)/t24-,29+,30?,35+,36+,37+,38+/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(3S,4S)-2-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(3S,4S)-2-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 806.96 g/mol, XLogP of 6.09, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(3S,4S)-2-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 129108015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).