[1-[(2R)-2-[6-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]naphthalen-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

C43H48N10O6 — CID 135314872

About [1-[(2R)-2-[6-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]naphthalen-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

[1-[(2R)-2-[6-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]naphthalen-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 135314872) has the molecular formula C43H48N10O6 and a molecular weight of 800.92 g/mol. Its IUPAC name is [1-[(2R)-2-[6-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]naphthalen-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[(2R)-2-[6-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]naphthalen-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 135314872
• Molecular Formula: C43H48N10O6
• Molecular Weight: 800.92 g/mol
• Exact Mass: 800.38
• IUPAC Name: [1-[(2R)-2-[6-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]naphthalen-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
• SMILES: COC(=O)NC(C(=O)N1CCC[C@H]1c1nc2ncc(-c3ccc4cc(-c5cnc6nc([C@H]7CCCN7C(=O)C(NC(=O)O)C(C)C)[nH]c6c5)ccc4c3)cc2[nH]1)C(C)C
• InChI: InChI=1S/C43H48N10O6/c1-22(2)34(48-42(56)57)40(54)52-14-6-8-32(52)38-46-30-18-28(20-44-36(30)50-38)26-12-10-25-17-27(13-11-24(25)16-26)29-19-31-37(45-21-29)51-39(47-31)33-9-7-15-53(33)41(55)35(23(3)4)49-43(58)59-5/h10-13,16-23,32-35,48H,6-9,14-15H2,1-5H3,(H,49,58)(H,56,57)(H,44,46,50)(H,45,47,51)/t32-,33+,34?,35?/m1/s1
• InChIKey: RIICMRYEHRGFMD-ZDFCSKPWSA-N
• XLogP: 6.72
• TPSA: 211.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.92
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [1-[(2R)-2-[6-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]naphthalen-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [1-[(2R)-2-[6-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]naphthalen-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 135314872) is [1-[(2R)-2-[6-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]naphthalen-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [1-[(2R)-2-[6-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]naphthalen-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [1-[(2R)-2-[6-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]naphthalen-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is COC(=O)NC(C(=O)N1CCC[C@H]1c1nc2ncc(-c3ccc4cc(-c5cnc6nc([C@H]7CCCN7C(=O)C(NC(=O)O)C(C)C)[nH]c6c5)ccc4c3)cc2[nH]1)C(C)C.

What is the InChIKey of [1-[(2R)-2-[6-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]naphthalen-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The InChIKey is RIICMRYEHRGFMD-ZDFCSKPWSA-N. The full InChI is InChI=1S/C43H48N10O6/c1-22(2)34(48-42(56)57)40(54)52-14-6-8-32(52)38-46-30-18-28(20-44-36(30)50-38)26-12-10-25-17-27(13-11-24(25)16-26)29-19-31-37(45-21-29)51-39(47-31)33-9-7-15-53(33)41(55)35(23(3)4)49-43(58)59-5/h10-13,16-23,32-35,48H,6-9,14-15H2,1-5H3,(H,49,58)(H,56,57)(H,44,46,50)(H,45,47,51)/t32-,33+,34?,35?/m1/s1.

What are the key properties of [1-[(2R)-2-[6-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]naphthalen-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

[1-[(2R)-2-[6-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]naphthalen-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 800.92 g/mol, XLogP of 6.72, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2R)-2-[6-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]naphthalen-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 135314872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).