methyl N-[(2S)-4-methoxy-1-[(2R)-2-[5-[2-[4-[2-[2-[(2R)-1-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C38H46N8O8 — CID 53233417

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

methyl N-[(2S)-4-methoxy-1-[(2R)-2-[5-[2-[4-[2-[2-[(2R)-1-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 53233417) has the molecular formula C38H46N8O8 and a molecular weight of 742.83 g/mol. Its IUPAC name is methyl N-[(2S)-4-methoxy-1-[(2R)-2-[5-[2-[4-[2-[2-[(2R)-1-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-4-methoxy-1-[(2R)-2-[5-[2-[4-[2-[2-[(2R)-1-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 53233417
• Molecular Formula: C38H46N8O8
• Molecular Weight: 742.83 g/mol
• Exact Mass: 742.34
• IUPAC Name: methyl N-[(2S)-4-methoxy-1-[(2R)-2-[5-[2-[4-[2-[2-[(2R)-1-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: COCC[C@H](NC(=O)OC)C(=O)N1CCC[C@@H]1c1ncc(C#Cc2ccc(C#Cc3cnc([C@H]4CCCN4C(=O)[C@H](CCOC)NC(=O)OC)[nH]3)cc2)[nH]1
• InChI: InChI=1S/C38H46N8O8/c1-51-21-17-29(43-37(49)53-3)35(47)45-19-5-7-31(45)33-39-23-27(41-33)15-13-25-9-11-26(12-10-25)14-16-28-24-40-34(42-28)32-8-6-20-46(32)36(48)30(18-22-52-2)44-38(50)54-4/h9-12,23-24,29-32H,5-8,17-22H2,1-4H3,(H,39,41)(H,40,42)(H,43,49)(H,44,50)/t29-,30-,31+,32+/m0/s1
• InChIKey: AUILWSSPVREZCS-GASGPIRDSA-N
• XLogP: 2.78
• TPSA: 193.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	742.83
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-4-methoxy-1-[(2R)-2-[5-[2-[4-[2-[2-[(2R)-1-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 53233417) is methyl N-[(2S)-4-methoxy-1-[(2R)-2-[5-[2-[4-[2-[2-[(2R)-1-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S)-4-methoxy-1-[(2R)-2-[5-[2-[4-[2-[2-[(2R)-1-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is COCC[C@H](NC(=O)OC)C(=O)N1CCC[C@@H]1c1ncc(C#Cc2ccc(C#Cc3cnc([C@H]4CCCN4C(=O)[C@H](CCOC)NC(=O)OC)[nH]3)cc2)[nH]1.

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

The InChIKey is AUILWSSPVREZCS-GASGPIRDSA-N. The full InChI is InChI=1S/C38H46N8O8/c1-51-21-17-29(43-37(49)53-3)35(47)45-19-5-7-31(45)33-39-23-27(41-33)15-13-25-9-11-26(12-10-25)14-16-28-24-40-34(42-28)32-8-6-20-46(32)36(48)30(18-22-52-2)44-38(50)54-4/h9-12,23-24,29-32H,5-8,17-22H2,1-4H3,(H,39,41)(H,40,42)(H,43,49)(H,44,50)/t29-,30-,31+,32+/m0/s1.

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

methyl N-[(2S)-4-methoxy-1-[(2R)-2-[5-[2-[4-[2-[2-[(2R)-1-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 742.83 g/mol, XLogP of 2.78, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-4-methoxy-1-[(2R)-2-[5-[2-[4-[2-[2-[(2R)-1-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 53233417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).