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

C40H47ClN14O6 — CID 70692510

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

methyl N-[(2S)-1-[(2S,4R)-4-azido-2-[5-[4-[4-[2-[(2S,4R)-4-azido-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 70692510) has the molecular formula C40H47ClN14O6 and a molecular weight of 855.36 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4R)-4-azido-2-[5-[4-[4-[2-[(2S,4R)-4-azido-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]phenyl]-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-[5-[4-[4-[2-[(2S,4R)-4-azido-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 70692510
• Molecular Formula: C40H47ClN14O6
• Molecular Weight: 855.36 g/mol
• Exact Mass: 854.35
• IUPAC Name: methyl N-[(2S)-1-[(2S,4R)-4-azido-2-[5-[4-[4-[2-[(2S,4R)-4-azido-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]phenyl]-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]1c1ncc(-c2ccc(-c3ccc(-c4nc([C@@H]5C[C@@H](N=[N+]=[N-])CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c4Cl)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C40H47ClN14O6/c1-20(2)31(47-39(58)60-5)37(56)54-18-26(50-52-42)15-29(54)35-44-17-28(45-35)24-11-7-22(8-12-24)23-9-13-25(14-10-23)33-34(41)49-36(46-33)30-16-27(51-53-43)19-55(30)38(57)32(21(3)4)48-40(59)61-6/h7-14,17,20-21,26-27,29-32H,15-16,18-19H2,1-6H3,(H,44,45)(H,46,49)(H,47,58)(H,48,59)/t26-,27-,29+,30+,31+,32+/m1/s1
• InChIKey: QDXJQBSKIKHCKU-AJBDXGODSA-N
• XLogP: 7.45
• TPSA: 272.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.36
LogP ≤ 5	7.45
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-[5-[4-[4-[2-[(2S,4R)-4-azido-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]phenyl]-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-[5-[4-[4-[2-[(2S,4R)-4-azido-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 70692510) is methyl N-[(2S)-1-[(2S,4R)-4-azido-2-[5-[4-[4-[2-[(2S,4R)-4-azido-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]phenyl]-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-[5-[4-[4-[2-[(2S,4R)-4-azido-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]phenyl]-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-[5-[4-[4-[2-[(2S,4R)-4-azido-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]phenyl]-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]1c1ncc(-c2ccc(-c3ccc(-c4nc([C@@H]5C[C@@H](N=[N+]=[N-])CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c4Cl)cc3)cc2)[nH]1)C(C)C.

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

The InChIKey is QDXJQBSKIKHCKU-AJBDXGODSA-N. The full InChI is InChI=1S/C40H47ClN14O6/c1-20(2)31(47-39(58)60-5)37(56)54-18-26(50-52-42)15-29(54)35-44-17-28(45-35)24-11-7-22(8-12-24)23-9-13-25(14-10-23)33-34(41)49-36(46-33)30-16-27(51-53-43)19-55(30)38(57)32(21(3)4)48-40(59)61-6/h7-14,17,20-21,26-27,29-32H,15-16,18-19H2,1-6H3,(H,44,45)(H,46,49)(H,47,58)(H,48,59)/t26-,27-,29+,30+,31+,32+/m1/s1.

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

methyl N-[(2S)-1-[(2S,4R)-4-azido-2-[5-[4-[4-[2-[(2S,4R)-4-azido-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 855.36 g/mol, XLogP of 7.45, 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-[5-[4-[4-[2-[(2S,4R)-4-azido-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70692510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).