methyl N-[(1R)-2-[(2S,4S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-(methylideneamino)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C48H51N9O6 — CID 146518484

About methyl N-[(1R)-2-[(2S,4S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-(methylideneamino)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(2S,4S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-(methylideneamino)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 146518484) has the molecular formula C48H51N9O6 and a molecular weight of 849.99 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S,4S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-(methylideneamino)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[(2S,4S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-(methylideneamino)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 146518484
• Molecular Formula: C48H51N9O6
• Molecular Weight: 849.99 g/mol
• Exact Mass: 849.40
• IUPAC Name: methyl N-[(1R)-2-[(2S,4S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-(methylideneamino)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: C=N[C@H]1C[C@@H](c2ncc(-c3ccc(-c4ccc5cc(-c6cnc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)ccc5c4)cc3)[nH]2)N(C(=O)[C@H](NC(=O)OC)c2ccccc2)C1
• InChI: InChI=1S/C48H51N9O6/c1-28(2)41(54-47(60)62-4)45(58)56-21-9-12-39(56)43-50-26-38(53-43)35-20-19-33-22-32(17-18-34(33)23-35)29-13-15-30(16-14-29)37-25-51-44(52-37)40-24-36(49-3)27-57(40)46(59)42(55-48(61)63-5)31-10-7-6-8-11-31/h6-8,10-11,13-20,22-23,25-26,28,36,39-42H,3,9,12,21,24,27H2,1-2,4-5H3,(H,50,53)(H,51,52)(H,54,60)(H,55,61)/t36-,39-,40-,41-,42+/m0/s1
• InChIKey: ULDOVZGNLRXXAL-LEPCAHSISA-N
• XLogP: 7.77
• TPSA: 187.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.99
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(2S,4S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-(methylideneamino)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[(1R)-2-[(2S,4S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-(methylideneamino)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 146518484) is methyl N-[(1R)-2-[(2S,4S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-(methylideneamino)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-2-[(2S,4S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-(methylideneamino)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-2-[(2S,4S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-(methylideneamino)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is C=N[C@H]1C[C@@H](c2ncc(-c3ccc(-c4ccc5cc(-c6cnc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)ccc5c4)cc3)[nH]2)N(C(=O)[C@H](NC(=O)OC)c2ccccc2)C1.

What is the InChIKey of methyl N-[(1R)-2-[(2S,4S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-(methylideneamino)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is ULDOVZGNLRXXAL-LEPCAHSISA-N. The full InChI is InChI=1S/C48H51N9O6/c1-28(2)41(54-47(60)62-4)45(58)56-21-9-12-39(56)43-50-26-38(53-43)35-20-19-33-22-32(17-18-34(33)23-35)29-13-15-30(16-14-29)37-25-51-44(52-37)40-24-36(49-3)27-57(40)46(59)42(55-48(61)63-5)31-10-7-6-8-11-31/h6-8,10-11,13-20,22-23,25-26,28,36,39-42H,3,9,12,21,24,27H2,1-2,4-5H3,(H,50,53)(H,51,52)(H,54,60)(H,55,61)/t36-,39-,40-,41-,42+/m0/s1.

What are the key properties of methyl N-[(1R)-2-[(2S,4S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-(methylideneamino)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[(1R)-2-[(2S,4S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-(methylideneamino)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 849.99 g/mol, XLogP of 7.77, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[(2S,4S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-(methylideneamino)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 146518484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).