methyl N-[1-cyclopentyl-2-[2-[5-[6-[2-[1-[2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

C45H53N9O6 — CID 77384221

About methyl N-[1-cyclopentyl-2-[2-[5-[6-[2-[1-[2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

methyl N-[1-cyclopentyl-2-[2-[5-[6-[2-[1-[2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 77384221) has the molecular formula C45H53N9O6 and a molecular weight of 815.98 g/mol. Its IUPAC name is methyl N-[1-cyclopentyl-2-[2-[5-[6-[2-[1-[2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-cyclopentyl-2-[2-[5-[6-[2-[1-[2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 77384221
• Molecular Formula: C45H53N9O6
• Molecular Weight: 815.98 g/mol
• Exact Mass: 815.41
• IUPAC Name: methyl N-[1-cyclopentyl-2-[2-[5-[6-[2-[1-[2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc3cc(-c4cnc5nc(C6CCCN6C(=O)C(NC(=O)OC)C6CCCC6)[nH]c5c4)ccc3c2)[nH]1)C1CCCC1
• InChI: InChI=1S/C45H53N9O6/c1-59-44(57)50-37(26-9-3-4-10-26)42(55)53-19-7-13-35(53)40-47-25-34(49-40)31-18-17-28-21-30(16-15-29(28)22-31)32-23-33-39(46-24-32)52-41(48-33)36-14-8-20-54(36)43(56)38(51-45(58)60-2)27-11-5-6-12-27/h15-18,21-27,35-38H,3-14,19-20H2,1-2H3,(H,47,49)(H,50,57)(H,51,58)(H,46,48,52)
• InChIKey: KCKOCXDUYJTUOS-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 187.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.98
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-cyclopentyl-2-[2-[5-[6-[2-[1-[2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[1-cyclopentyl-2-[2-[5-[6-[2-[1-[2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 77384221) is methyl N-[1-cyclopentyl-2-[2-[5-[6-[2-[1-[2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[1-cyclopentyl-2-[2-[5-[6-[2-[1-[2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[1-cyclopentyl-2-[2-[5-[6-[2-[1-[2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc3cc(-c4cnc5nc(C6CCCN6C(=O)C(NC(=O)OC)C6CCCC6)[nH]c5c4)ccc3c2)[nH]1)C1CCCC1.

What is the InChIKey of methyl N-[1-cyclopentyl-2-[2-[5-[6-[2-[1-[2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The InChIKey is KCKOCXDUYJTUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H53N9O6/c1-59-44(57)50-37(26-9-3-4-10-26)42(55)53-19-7-13-35(53)40-47-25-34(49-40)31-18-17-28-21-30(16-15-29(28)22-31)32-23-33-39(46-24-32)52-41(48-33)36-14-8-20-54(36)43(56)38(51-45(58)60-2)27-11-5-6-12-27/h15-18,21-27,35-38H,3-14,19-20H2,1-2H3,(H,47,49)(H,50,57)(H,51,58)(H,46,48,52).

What are the key properties of methyl N-[1-cyclopentyl-2-[2-[5-[6-[2-[1-[2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

methyl N-[1-cyclopentyl-2-[2-[5-[6-[2-[1-[2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 815.98 g/mol, XLogP of 7.32, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-cyclopentyl-2-[2-[5-[6-[2-[1-[2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 77384221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).