methyl N-[(2S,3R)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,5S)-1-[(2S,3R)-2-amino-3-methoxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate

C43H57N9O9 — CID 86702343

About methyl N-[(2S,3R)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,5S)-1-[(2S,3R)-2-amino-3-methoxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate

methyl N-[(2S,3R)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,5S)-1-[(2S,3R)-2-amino-3-methoxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (PubChem CID 86702343) has the molecular formula C43H57N9O9 and a molecular weight of 843.98 g/mol. Its IUPAC name is methyl N-[(2S,3R)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,5S)-1-[(2S,3R)-2-amino-3-methoxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S,3R)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,5S)-1-[(2S,3R)-2-amino-3-methoxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
• PubChem CID: 86702343
• Molecular Formula: C43H57N9O9
• Molecular Weight: 843.98 g/mol
• Exact Mass: 843.43
• IUPAC Name: methyl N-[(2S,3R)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,5S)-1-[(2S,3R)-2-amino-3-methoxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
• SMILES: COC[C@H]1C[C@@H](c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CC[C@H](C)N6C(=O)[C@@](N)(NC(=O)OC)[C@@H](C)OC)[nH]5)cc4)cc3)[nH]2)N(C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)C1
• InChI: InChI=1S/C43H57N9O9/c1-24-9-18-34(52(24)40(54)43(44,26(3)59-6)50-42(56)61-8)37-45-20-32(47-37)30-14-10-28(11-15-30)29-12-16-31(17-13-29)33-21-46-38(48-33)35-19-27(23-57-4)22-51(35)39(53)36(25(2)58-5)49-41(55)60-7/h10-17,20-21,24-27,34-36H,9,18-19,22-23,44H2,1-8H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56)/t24-,25+,26+,27-,34-,35-,36-,43-/m0/s1
• InChIKey: DDAMRBGQESVBBK-RAUGQELVSA-N
• XLogP: 4.53
• TPSA: 228.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.98
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3R)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,5S)-1-[(2S,3R)-2-amino-3-methoxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S,3R)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,5S)-1-[(2S,3R)-2-amino-3-methoxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (CID 86702343) is methyl N-[(2S,3R)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,5S)-1-[(2S,3R)-2-amino-3-methoxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S,3R)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,5S)-1-[(2S,3R)-2-amino-3-methoxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S,3R)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,5S)-1-[(2S,3R)-2-amino-3-methoxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate is COC[C@H]1C[C@@H](c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CC[C@H](C)N6C(=O)[C@@](N)(NC(=O)OC)[C@@H](C)OC)[nH]5)cc4)cc3)[nH]2)N(C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)C1.

What is the InChIKey of methyl N-[(2S,3R)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,5S)-1-[(2S,3R)-2-amino-3-methoxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The InChIKey is DDAMRBGQESVBBK-RAUGQELVSA-N. The full InChI is InChI=1S/C43H57N9O9/c1-24-9-18-34(52(24)40(54)43(44,26(3)59-6)50-42(56)61-8)37-45-20-32(47-37)30-14-10-28(11-15-30)29-12-16-31(17-13-29)33-21-46-38(48-33)35-19-27(23-57-4)22-51(35)39(53)36(25(2)58-5)49-41(55)60-7/h10-17,20-21,24-27,34-36H,9,18-19,22-23,44H2,1-8H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56)/t24-,25+,26+,27-,34-,35-,36-,43-/m0/s1.

What are the key properties of methyl N-[(2S,3R)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,5S)-1-[(2S,3R)-2-amino-3-methoxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

methyl N-[(2S,3R)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,5S)-1-[(2S,3R)-2-amino-3-methoxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate has a molecular weight of 843.98 g/mol, XLogP of 4.53, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S,3R)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,5S)-1-[(2S,3R)-2-amino-3-methoxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 86702343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).