[1-[(2S)-2-[5-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

C45H50N8O6 — CID 146484484

About [1-[(2S)-2-[5-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

[1-[(2S)-2-[5-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 146484484) has the molecular formula C45H50N8O6 and a molecular weight of 798.95 g/mol. Its IUPAC name is [1-[(2S)-2-[5-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[(2S)-2-[5-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 146484484
• Molecular Formula: C45H50N8O6
• Molecular Weight: 798.95 g/mol
• Exact Mass: 798.39
• IUPAC Name: [1-[(2S)-2-[5-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
• SMILES: COC(=O)NC(C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4ccc5cc(-c6cnc([C@@H]7CCCN7C(=O)C(NC(=O)O)C(C)C)[nH]6)ccc5c4)ccc32)[nH]1)C(C)C
• InChI: InChI=1S/C45H50N8O6/c1-24(2)37(50-44(56)57)42(54)52-18-6-8-35(52)40-46-23-34(48-40)31-13-12-27-20-26(10-11-28(27)22-31)29-14-16-32-30(21-29)15-17-33-39(32)49-41(47-33)36-9-7-19-53(36)43(55)38(25(3)4)51-45(58)59-5/h10-17,20-25,35-38,50H,6-9,18-19H2,1-5H3,(H,46,48)(H,47,49)(H,51,58)(H,56,57)/t35-,36-,37?,38?/m0/s1
• InChIKey: XFGMCJKTYRHBGO-FPDGTTLZSA-N
• XLogP: 7.93
• TPSA: 185.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.95
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-[(2S)-2-[5-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [1-[(2S)-2-[5-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 146484484) is [1-[(2S)-2-[5-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [1-[(2S)-2-[5-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [1-[(2S)-2-[5-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is COC(=O)NC(C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4ccc5cc(-c6cnc([C@@H]7CCCN7C(=O)C(NC(=O)O)C(C)C)[nH]6)ccc5c4)ccc32)[nH]1)C(C)C.

What is the InChIKey of [1-[(2S)-2-[5-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The InChIKey is XFGMCJKTYRHBGO-FPDGTTLZSA-N. The full InChI is InChI=1S/C45H50N8O6/c1-24(2)37(50-44(56)57)42(54)52-18-6-8-35(52)40-46-23-34(48-40)31-13-12-27-20-26(10-11-28(27)22-31)29-14-16-32-30(21-29)15-17-33-39(32)49-41(47-33)36-9-7-19-53(36)43(55)38(25(3)4)51-45(58)59-5/h10-17,20-25,35-38,50H,6-9,18-19H2,1-5H3,(H,46,48)(H,47,49)(H,51,58)(H,56,57)/t35-,36-,37?,38?/m0/s1.

What are the key properties of [1-[(2S)-2-[5-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

[1-[(2S)-2-[5-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 798.95 g/mol, XLogP of 7.93, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2S)-2-[5-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 146484484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).