methyl N-[(1R)-1-cyclohexa-1,4-dien-1-yl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2R)-2-cyclohexa-1,4-dien-1-yl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-imidazo[4,5-c]pyridin-6-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

C47H49N9O6 — CID 54760521

About methyl N-[(1R)-1-cyclohexa-1,4-dien-1-yl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2R)-2-cyclohexa-1,4-dien-1-yl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-imidazo[4,5-c]pyridin-6-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

methyl N-[(1R)-1-cyclohexa-1,4-dien-1-yl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2R)-2-cyclohexa-1,4-dien-1-yl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-imidazo[4,5-c]pyridin-6-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 54760521) has the molecular formula C47H49N9O6 and a molecular weight of 835.97 g/mol. Its IUPAC name is methyl N-[(1R)-1-cyclohexa-1,4-dien-1-yl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2R)-2-cyclohexa-1,4-dien-1-yl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-imidazo[4,5-c]pyridin-6-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-1-cyclohexa-1,4-dien-1-yl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2R)-2-cyclohexa-1,4-dien-1-yl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-imidazo[4,5-c]pyridin-6-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 54760521
• Molecular Formula: C47H49N9O6
• Molecular Weight: 835.97 g/mol
• Exact Mass: 835.38
• IUPAC Name: methyl N-[(1R)-1-cyclohexa-1,4-dien-1-yl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2R)-2-cyclohexa-1,4-dien-1-yl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-imidazo[4,5-c]pyridin-6-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• SMILES: COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4cc5nc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)C6=CCC=CC6)[nH]c5cn4)ccc3c2)[nH]1)C1=CCC=CC1
• InChI: InChI=1S/C47H49N9O6/c1-61-46(59)53-40(28-11-5-3-6-12-28)44(57)55-21-9-15-38(55)42-49-26-36(51-42)33-20-18-30-23-32(19-17-31(30)24-33)34-25-35-37(27-48-34)52-43(50-35)39-16-10-22-56(39)45(58)41(54-47(60)62-2)29-13-7-4-8-14-29/h3-5,7,12,14,17-20,23-27,38-41H,6,8-11,13,15-16,21-22H2,1-2H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t38-,39-,40+,41+/m0/s1
• InChIKey: QSSYZCBZZRXDFM-LETRWZBTSA-N
• XLogP: 7.50
• TPSA: 187.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.97
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-1-cyclohexa-1,4-dien-1-yl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2R)-2-cyclohexa-1,4-dien-1-yl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-imidazo[4,5-c]pyridin-6-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[(1R)-1-cyclohexa-1,4-dien-1-yl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2R)-2-cyclohexa-1,4-dien-1-yl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-imidazo[4,5-c]pyridin-6-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 54760521) is methyl N-[(1R)-1-cyclohexa-1,4-dien-1-yl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2R)-2-cyclohexa-1,4-dien-1-yl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-imidazo[4,5-c]pyridin-6-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-1-cyclohexa-1,4-dien-1-yl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2R)-2-cyclohexa-1,4-dien-1-yl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-imidazo[4,5-c]pyridin-6-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-1-cyclohexa-1,4-dien-1-yl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2R)-2-cyclohexa-1,4-dien-1-yl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-imidazo[4,5-c]pyridin-6-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4cc5nc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)C6=CCC=CC6)[nH]c5cn4)ccc3c2)[nH]1)C1=CCC=CC1.

What is the InChIKey of methyl N-[(1R)-1-cyclohexa-1,4-dien-1-yl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2R)-2-cyclohexa-1,4-dien-1-yl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-imidazo[4,5-c]pyridin-6-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The InChIKey is QSSYZCBZZRXDFM-LETRWZBTSA-N. The full InChI is InChI=1S/C47H49N9O6/c1-61-46(59)53-40(28-11-5-3-6-12-28)44(57)55-21-9-15-38(55)42-49-26-36(51-42)33-20-18-30-23-32(19-17-31(30)24-33)34-25-35-37(27-48-34)52-43(50-35)39-16-10-22-56(39)45(58)41(54-47(60)62-2)29-13-7-4-8-14-29/h3-5,7,12,14,17-20,23-27,38-41H,6,8-11,13,15-16,21-22H2,1-2H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t38-,39-,40+,41+/m0/s1.

What are the key properties of methyl N-[(1R)-1-cyclohexa-1,4-dien-1-yl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2R)-2-cyclohexa-1,4-dien-1-yl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-imidazo[4,5-c]pyridin-6-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

methyl N-[(1R)-1-cyclohexa-1,4-dien-1-yl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2R)-2-cyclohexa-1,4-dien-1-yl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-imidazo[4,5-c]pyridin-6-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 835.97 g/mol, XLogP of 7.50, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-1-cyclohexa-1,4-dien-1-yl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2R)-2-cyclohexa-1,4-dien-1-yl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-imidazo[4,5-c]pyridin-6-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 54760521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).