methyl N-[1-[[4-[5-[2-[2-(cyclobutylmethoxy)-4-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexa-1,3-dien-1-yl]-1H-indol-5-yl]-1H-imidazol-2-yl]-2,2-difluorobutyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C47H63F2N9O7 — CID 123182508

About methyl N-[1-[[4-[5-[2-[2-(cyclobutylmethoxy)-4-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexa-1,3-dien-1-yl]-1H-indol-5-yl]-1H-imidazol-2-yl]-2,2-difluorobutyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[[4-[5-[2-[2-(cyclobutylmethoxy)-4-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexa-1,3-dien-1-yl]-1H-indol-5-yl]-1H-imidazol-2-yl]-2,2-difluorobutyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123182508) has the molecular formula C47H63F2N9O7 and a molecular weight of 904.07 g/mol. Its IUPAC name is methyl N-[1-[[4-[5-[2-[2-(cyclobutylmethoxy)-4-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexa-1,3-dien-1-yl]-1H-indol-5-yl]-1H-imidazol-2-yl]-2,2-difluorobutyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[[4-[5-[2-[2-(cyclobutylmethoxy)-4-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexa-1,3-dien-1-yl]-1H-indol-5-yl]-1H-imidazol-2-yl]-2,2-difluorobutyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123182508
• Molecular Formula: C47H63F2N9O7
• Molecular Weight: 904.07 g/mol
• Exact Mass: 903.48
• IUPAC Name: methyl N-[1-[[4-[5-[2-[2-(cyclobutylmethoxy)-4-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexa-1,3-dien-1-yl]-1H-indol-5-yl]-1H-imidazol-2-yl]-2,2-difluorobutyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)NCC(F)(F)CCc1ncc(-c2ccc3[nH]c(C4=C(OCC5CCC5)C=C(c5cnc(C6CCCN6C(=O)C(NC(O)OC)C(C)C)[nH]5)CC4)cc3c2)[nH]1)C(C)C
• InChI: InChI=1S/C47H63F2N9O7/c1-26(2)40(56-45(61)63-5)43(59)52-25-47(48,49)17-16-39-50-22-35(54-39)29-13-15-33-31(19-29)20-34(53-33)32-14-12-30(21-38(32)65-24-28-9-7-10-28)36-23-51-42(55-36)37-11-8-18-58(37)44(60)41(27(3)4)57-46(62)64-6/h13,15,19-23,26-28,37,40-41,46,53,57,62H,7-12,14,16-18,24-25H2,1-6H3,(H,50,54)(H,51,55)(H,52,59)(H,56,61)
• InChIKey: MXCSTPMKLUVFAV-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 211.61 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	904.07
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[[4-[5-[2-[2-(cyclobutylmethoxy)-4-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexa-1,3-dien-1-yl]-1H-indol-5-yl]-1H-imidazol-2-yl]-2,2-difluorobutyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[[4-[5-[2-[2-(cyclobutylmethoxy)-4-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexa-1,3-dien-1-yl]-1H-indol-5-yl]-1H-imidazol-2-yl]-2,2-difluorobutyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123182508) is methyl N-[1-[[4-[5-[2-[2-(cyclobutylmethoxy)-4-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexa-1,3-dien-1-yl]-1H-indol-5-yl]-1H-imidazol-2-yl]-2,2-difluorobutyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[[4-[5-[2-[2-(cyclobutylmethoxy)-4-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexa-1,3-dien-1-yl]-1H-indol-5-yl]-1H-imidazol-2-yl]-2,2-difluorobutyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[[4-[5-[2-[2-(cyclobutylmethoxy)-4-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexa-1,3-dien-1-yl]-1H-indol-5-yl]-1H-imidazol-2-yl]-2,2-difluorobutyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)NCC(F)(F)CCc1ncc(-c2ccc3[nH]c(C4=C(OCC5CCC5)C=C(c5cnc(C6CCCN6C(=O)C(NC(O)OC)C(C)C)[nH]5)CC4)cc3c2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[[4-[5-[2-[2-(cyclobutylmethoxy)-4-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexa-1,3-dien-1-yl]-1H-indol-5-yl]-1H-imidazol-2-yl]-2,2-difluorobutyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is MXCSTPMKLUVFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H63F2N9O7/c1-26(2)40(56-45(61)63-5)43(59)52-25-47(48,49)17-16-39-50-22-35(54-39)29-13-15-33-31(19-29)20-34(53-33)32-14-12-30(21-38(32)65-24-28-9-7-10-28)36-23-51-42(55-36)37-11-8-18-58(37)44(60)41(27(3)4)57-46(62)64-6/h13,15,19-23,26-28,37,40-41,46,53,57,62H,7-12,14,16-18,24-25H2,1-6H3,(H,50,54)(H,51,55)(H,52,59)(H,56,61).

What are the key properties of methyl N-[1-[[4-[5-[2-[2-(cyclobutylmethoxy)-4-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexa-1,3-dien-1-yl]-1H-indol-5-yl]-1H-imidazol-2-yl]-2,2-difluorobutyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[[4-[5-[2-[2-(cyclobutylmethoxy)-4-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexa-1,3-dien-1-yl]-1H-indol-5-yl]-1H-imidazol-2-yl]-2,2-difluorobutyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 904.07 g/mol, XLogP of 6.95, 20 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[[4-[5-[2-[2-(cyclobutylmethoxy)-4-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexa-1,3-dien-1-yl]-1H-indol-5-yl]-1H-imidazol-2-yl]-2,2-difluorobutyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123182508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).