methyl N-[(2S)-1-[(2S,4R)-4-azido-2-[4-[4-[4-[2-[(2S,4R)-4-azido-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-5-bromo-1H-imidazol-4-yl]phenyl]phenyl]-5-bromo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C40H46Br2N14O6 — CID 70690349

About methyl N-[(2S)-1-[(2S,4R)-4-azido-2-[4-[4-[4-[2-[(2S,4R)-4-azido-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-5-bromo-1H-imidazol-4-yl]phenyl]phenyl]-5-bromo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S,4R)-4-azido-2-[4-[4-[4-[2-[(2S,4R)-4-azido-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-5-bromo-1H-imidazol-4-yl]phenyl]phenyl]-5-bromo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 70690349) has the molecular formula C40H46Br2N14O6 and a molecular weight of 978.71 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4R)-4-azido-2-[4-[4-[4-[2-[(2S,4R)-4-azido-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-5-bromo-1H-imidazol-4-yl]phenyl]phenyl]-5-bromo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S,4R)-4-azido-2-[4-[4-[4-[2-[(2S,4R)-4-azido-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-5-bromo-1H-imidazol-4-yl]phenyl]phenyl]-5-bromo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 70690349
• Molecular Formula: C40H46Br2N14O6
• Molecular Weight: 978.71 g/mol
• Exact Mass: 976.21
• IUPAC Name: methyl N-[(2S)-1-[(2S,4R)-4-azido-2-[4-[4-[4-[2-[(2S,4R)-4-azido-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-5-bromo-1H-imidazol-4-yl]phenyl]phenyl]-5-bromo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1C[C@H](N=[N+]=[N-])C[C@H]1c1nc(-c2ccc(-c3ccc(-c4nc([C@@H]5C[C@@H](N=[N+]=[N-])CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c4Br)cc3)cc2)c(Br)[nH]1)C(C)C
• InChI: InChI=1S/C40H46Br2N14O6/c1-19(2)29(47-39(59)61-5)37(57)55-17-25(51-53-43)15-27(55)35-45-31(33(41)49-35)23-11-7-21(8-12-23)22-9-13-24(14-10-22)32-34(42)50-36(46-32)28-16-26(52-54-44)18-56(28)38(58)30(20(3)4)48-40(60)62-6/h7-14,19-20,25-30H,15-18H2,1-6H3,(H,45,49)(H,46,50)(H,47,59)(H,48,60)/t25-,26-,27+,28+,29+,30+/m1/s1
• InChIKey: KGFKBCZAOJWMCJ-MYTZRPOQSA-N
• XLogP: 8.32
• TPSA: 272.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	978.71
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S,4R)-4-azido-2-[4-[4-[4-[2-[(2S,4R)-4-azido-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-5-bromo-1H-imidazol-4-yl]phenyl]phenyl]-5-bromo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S,4R)-4-azido-2-[4-[4-[4-[2-[(2S,4R)-4-azido-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-5-bromo-1H-imidazol-4-yl]phenyl]phenyl]-5-bromo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 70690349) is methyl N-[(2S)-1-[(2S,4R)-4-azido-2-[4-[4-[4-[2-[(2S,4R)-4-azido-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-5-bromo-1H-imidazol-4-yl]phenyl]phenyl]-5-bromo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S,4R)-4-azido-2-[4-[4-[4-[2-[(2S,4R)-4-azido-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-5-bromo-1H-imidazol-4-yl]phenyl]phenyl]-5-bromo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S,4R)-4-azido-2-[4-[4-[4-[2-[(2S,4R)-4-azido-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-5-bromo-1H-imidazol-4-yl]phenyl]phenyl]-5-bromo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1C[C@H](N=[N+]=[N-])C[C@H]1c1nc(-c2ccc(-c3ccc(-c4nc([C@@H]5C[C@@H](N=[N+]=[N-])CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c4Br)cc3)cc2)c(Br)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S,4R)-4-azido-2-[4-[4-[4-[2-[(2S,4R)-4-azido-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-5-bromo-1H-imidazol-4-yl]phenyl]phenyl]-5-bromo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is KGFKBCZAOJWMCJ-MYTZRPOQSA-N. The full InChI is InChI=1S/C40H46Br2N14O6/c1-19(2)29(47-39(59)61-5)37(57)55-17-25(51-53-43)15-27(55)35-45-31(33(41)49-35)23-11-7-21(8-12-23)22-9-13-24(14-10-22)32-34(42)50-36(46-32)28-16-26(52-54-44)18-56(28)38(58)30(20(3)4)48-40(60)62-6/h7-14,19-20,25-30H,15-18H2,1-6H3,(H,45,49)(H,46,50)(H,47,59)(H,48,60)/t25-,26-,27+,28+,29+,30+/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(2S,4R)-4-azido-2-[4-[4-[4-[2-[(2S,4R)-4-azido-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-5-bromo-1H-imidazol-4-yl]phenyl]phenyl]-5-bromo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S,4R)-4-azido-2-[4-[4-[4-[2-[(2S,4R)-4-azido-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-5-bromo-1H-imidazol-4-yl]phenyl]phenyl]-5-bromo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 978.71 g/mol, XLogP of 8.32, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S,4R)-4-azido-2-[4-[4-[4-[2-[(2S,4R)-4-azido-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-5-bromo-1H-imidazol-4-yl]phenyl]phenyl]-5-bromo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70690349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).