methyl N-[[3-[5-[4-[6-[(Z)-2-[[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]methylideneamino]-1-(methylamino)ethenyl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonyl]-propan-2-ylamino]carbamate

C46H56N8O7 — CID 144903708

About methyl N-[[3-[5-[4-[6-[(Z)-2-[[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]methylideneamino]-1-(methylamino)ethenyl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonyl]-propan-2-ylamino]carbamate

methyl N-[[3-[5-[4-[6-[(Z)-2-[[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]methylideneamino]-1-(methylamino)ethenyl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonyl]-propan-2-ylamino]carbamate (PubChem CID 144903708) has the molecular formula C46H56N8O7 and a molecular weight of 833.00 g/mol. Its IUPAC name is methyl N-[[3-[5-[4-[6-[(Z)-2-[[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]methylideneamino]-1-(methylamino)ethenyl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonyl]-propan-2-ylamino]carbamate.

Molecular Properties

• Compound Name: methyl N-[[3-[5-[4-[6-[(Z)-2-[[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]methylideneamino]-1-(methylamino)ethenyl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonyl]-propan-2-ylamino]carbamate
• PubChem CID: 144903708
• Molecular Formula: C46H56N8O7
• Molecular Weight: 833.00 g/mol
• Exact Mass: 832.43
• IUPAC Name: methyl N-[[3-[5-[4-[6-[(Z)-2-[[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]methylideneamino]-1-(methylamino)ethenyl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonyl]-propan-2-ylamino]carbamate
• SMILES: CN/C(=C\N=C\C1CCCN1C(=O)C(NC(=O)OC)C(C)C)c1ccc2cc(-c3ccc(-c4cnc(C5C6CCC(O6)C5C(=O)N(NC(=O)OC)C(C)C)[nH]4)cc3)ccc2c1
• InChI: InChI=1S/C46H56N8O7/c1-26(2)41(51-45(57)59-6)44(56)53-20-8-9-34(53)23-48-24-35(47-5)33-17-16-31-21-30(14-15-32(31)22-33)28-10-12-29(13-11-28)36-25-49-42(50-36)39-37-18-19-38(61-37)40(39)43(55)54(27(3)4)52-46(58)60-7/h10-17,21-27,34,37-41,47H,8-9,18-20H2,1-7H3,(H,49,50)(H,51,57)(H,52,58)/b35-24-,48-23+
• InChIKey: RRZXZKRNXDJNTD-XTIPQLLLSA-N
• XLogP: 6.63
• TPSA: 179.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.00
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[[3-[5-[4-[6-[(Z)-2-[[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]methylideneamino]-1-(methylamino)ethenyl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonyl]-propan-2-ylamino]carbamate?

The IUPAC name of methyl N-[[3-[5-[4-[6-[(Z)-2-[[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]methylideneamino]-1-(methylamino)ethenyl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonyl]-propan-2-ylamino]carbamate (CID 144903708) is methyl N-[[3-[5-[4-[6-[(Z)-2-[[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]methylideneamino]-1-(methylamino)ethenyl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonyl]-propan-2-ylamino]carbamate.

What is the SMILES notation for methyl N-[[3-[5-[4-[6-[(Z)-2-[[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]methylideneamino]-1-(methylamino)ethenyl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonyl]-propan-2-ylamino]carbamate?

The canonical SMILES for methyl N-[[3-[5-[4-[6-[(Z)-2-[[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]methylideneamino]-1-(methylamino)ethenyl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonyl]-propan-2-ylamino]carbamate is CN/C(=C\N=C\C1CCCN1C(=O)C(NC(=O)OC)C(C)C)c1ccc2cc(-c3ccc(-c4cnc(C5C6CCC(O6)C5C(=O)N(NC(=O)OC)C(C)C)[nH]4)cc3)ccc2c1.

What is the InChIKey of methyl N-[[3-[5-[4-[6-[(Z)-2-[[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]methylideneamino]-1-(methylamino)ethenyl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonyl]-propan-2-ylamino]carbamate?

The InChIKey is RRZXZKRNXDJNTD-XTIPQLLLSA-N. The full InChI is InChI=1S/C46H56N8O7/c1-26(2)41(51-45(57)59-6)44(56)53-20-8-9-34(53)23-48-24-35(47-5)33-17-16-31-21-30(14-15-32(31)22-33)28-10-12-29(13-11-28)36-25-49-42(50-36)39-37-18-19-38(61-37)40(39)43(55)54(27(3)4)52-46(58)60-7/h10-17,21-27,34,37-41,47H,8-9,18-20H2,1-7H3,(H,49,50)(H,51,57)(H,52,58)/b35-24-,48-23+.

What are the key properties of methyl N-[[3-[5-[4-[6-[(Z)-2-[[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]methylideneamino]-1-(methylamino)ethenyl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonyl]-propan-2-ylamino]carbamate?

methyl N-[[3-[5-[4-[6-[(Z)-2-[[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]methylideneamino]-1-(methylamino)ethenyl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonyl]-propan-2-ylamino]carbamate has a molecular weight of 833.00 g/mol, XLogP of 6.63, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[[3-[5-[4-[6-[(Z)-2-[[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]methylideneamino]-1-(methylamino)ethenyl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonyl]-propan-2-ylamino]carbamate is sourced from PubChem (CID 144903708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).