methyl N-[(2R)-2-[(4S)-4-azido-2-[4-[4-[4-[2-[(4S)-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]pyrrolidine-1-carbonyl]-3-methylbutyl]carbamate

C41H48Br2N14O6 — CID 71595796

About methyl N-[(2R)-2-[(4S)-4-azido-2-[4-[4-[4-[2-[(4S)-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]pyrrolidine-1-carbonyl]-3-methylbutyl]carbamate

methyl N-[(2R)-2-[(4S)-4-azido-2-[4-[4-[4-[2-[(4S)-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]pyrrolidine-1-carbonyl]-3-methylbutyl]carbamate (PubChem CID 71595796) has the molecular formula C41H48Br2N14O6 and a molecular weight of 992.73 g/mol. Its IUPAC name is methyl N-[(2R)-2-[(4S)-4-azido-2-[4-[4-[4-[2-[(4S)-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]pyrrolidine-1-carbonyl]-3-methylbutyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2R)-2-[(4S)-4-azido-2-[4-[4-[4-[2-[(4S)-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]pyrrolidine-1-carbonyl]-3-methylbutyl]carbamate
• PubChem CID: 71595796
• Molecular Formula: C41H48Br2N14O6
• Molecular Weight: 992.73 g/mol
• Exact Mass: 990.22
• IUPAC Name: methyl N-[(2R)-2-[(4S)-4-azido-2-[4-[4-[4-[2-[(4S)-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]pyrrolidine-1-carbonyl]-3-methylbutyl]carbamate
• SMILES: COC(=O)NC[C@H](C(=O)N1C[C@@H](N=[N+]=[N-])CC1c1nc(-c2ccc(-c3ccc(-c4nc(C5C[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/C41H48Br2N14O6/c1-20(2)28(17-46-40(60)62-5)38(58)56-18-26(52-54-44)15-29(56)36-47-32(34(42)50-36)24-11-7-22(8-12-24)23-9-13-25(14-10-23)33-35(43)51-37(48-33)30-16-27(53-55-45)19-57(30)39(59)31(21(3)4)49-41(61)63-6/h7-14,20-21,26-31H,15-19H2,1-6H3,(H,46,60)(H,47,50)(H,48,51)(H,49,61)/t26-,27-,28-,29?,30?,31-/m0/s1
• InChIKey: QSGDRAODFJXSAO-UEFFIZFDSA-N
• XLogP: 8.57
• TPSA: 272.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	992.73
LogP ≤ 5	8.57
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-[(2R)-2-[(4S)-4-azido-2-[4-[4-[4-[2-[(4S)-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]pyrrolidine-1-carbonyl]-3-methylbutyl]carbamate?

The IUPAC name of methyl N-[(2R)-2-[(4S)-4-azido-2-[4-[4-[4-[2-[(4S)-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]pyrrolidine-1-carbonyl]-3-methylbutyl]carbamate (CID 71595796) is methyl N-[(2R)-2-[(4S)-4-azido-2-[4-[4-[4-[2-[(4S)-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]pyrrolidine-1-carbonyl]-3-methylbutyl]carbamate.

What is the SMILES notation for methyl N-[(2R)-2-[(4S)-4-azido-2-[4-[4-[4-[2-[(4S)-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]pyrrolidine-1-carbonyl]-3-methylbutyl]carbamate?

The canonical SMILES for methyl N-[(2R)-2-[(4S)-4-azido-2-[4-[4-[4-[2-[(4S)-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]pyrrolidine-1-carbonyl]-3-methylbutyl]carbamate is COC(=O)NC[C@H](C(=O)N1C[C@@H](N=[N+]=[N-])CC1c1nc(-c2ccc(-c3ccc(-c4nc(C5C[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-[(2R)-2-[(4S)-4-azido-2-[4-[4-[4-[2-[(4S)-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]pyrrolidine-1-carbonyl]-3-methylbutyl]carbamate?

The InChIKey is QSGDRAODFJXSAO-UEFFIZFDSA-N. The full InChI is InChI=1S/C41H48Br2N14O6/c1-20(2)28(17-46-40(60)62-5)38(58)56-18-26(52-54-44)15-29(56)36-47-32(34(42)50-36)24-11-7-22(8-12-24)23-9-13-25(14-10-23)33-35(43)51-37(48-33)30-16-27(53-55-45)19-57(30)39(59)31(21(3)4)49-41(61)63-6/h7-14,20-21,26-31H,15-19H2,1-6H3,(H,46,60)(H,47,50)(H,48,51)(H,49,61)/t26-,27-,28-,29?,30?,31-/m0/s1.

What are the key properties of methyl N-[(2R)-2-[(4S)-4-azido-2-[4-[4-[4-[2-[(4S)-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]pyrrolidine-1-carbonyl]-3-methylbutyl]carbamate?

methyl N-[(2R)-2-[(4S)-4-azido-2-[4-[4-[4-[2-[(4S)-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]pyrrolidine-1-carbonyl]-3-methylbutyl]carbamate has a molecular weight of 992.73 g/mol, XLogP of 8.57, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2R)-2-[(4S)-4-azido-2-[4-[4-[4-[2-[(4S)-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]pyrrolidine-1-carbonyl]-3-methylbutyl]carbamate is sourced from PubChem (CID 71595796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).