methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[2-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

C48H57ClN8O8 — CID 141393140

About methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[2-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[2-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 141393140) has the molecular formula C48H57ClN8O8 and a molecular weight of 909.48 g/mol. Its IUPAC name is methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[2-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[2-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• PubChem CID: 141393140
• Molecular Formula: C48H57ClN8O8
• Molecular Weight: 909.48 g/mol
• Exact Mass: 908.40
• IUPAC Name: methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[2-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1ncc(-c2ccc(C#Cc3ccc(-c4nc([C@@H]5C[C@H](C)CN5C(=O)[C@@H](NC(=O)OC)C5CCOCC5)[nH]c4Cl)cc3)cc2)[nH]1)C1CCOCC1
• InChI: InChI=1S/C48H57ClN8O8/c1-28-23-37(56(26-28)45(58)40(53-47(60)62-3)34-15-19-64-20-16-34)43-50-25-36(51-43)32-11-7-30(8-12-32)5-6-31-9-13-33(14-10-31)39-42(49)55-44(52-39)38-24-29(2)27-57(38)46(59)41(54-48(61)63-4)35-17-21-65-22-18-35/h7-14,25,28-29,34-35,37-38,40-41H,15-24,26-27H2,1-4H3,(H,50,51)(H,52,55)(H,53,60)(H,54,61)/t28-,29-,37-,38-,40-,41-/m0/s1
• InChIKey: TVEYCSYXTSGPNF-ULUNRYLDSA-N
• XLogP: 6.64
• TPSA: 193.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.48
LogP ≤ 5	6.64
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-[(1S)-2-[(2S,4S)-2-[5-[4-[2-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[2-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 141393140) is methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[2-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[2-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[2-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1ncc(-c2ccc(C#Cc3ccc(-c4nc([C@@H]5C[C@H](C)CN5C(=O)[C@@H](NC(=O)OC)C5CCOCC5)[nH]c4Cl)cc3)cc2)[nH]1)C1CCOCC1.

What is the InChIKey of methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[2-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The InChIKey is TVEYCSYXTSGPNF-ULUNRYLDSA-N. The full InChI is InChI=1S/C48H57ClN8O8/c1-28-23-37(56(26-28)45(58)40(53-47(60)62-3)34-15-19-64-20-16-34)43-50-25-36(51-43)32-11-7-30(8-12-32)5-6-31-9-13-33(14-10-31)39-42(49)55-44(52-39)38-24-29(2)27-57(38)46(59)41(54-48(61)63-4)35-17-21-65-22-18-35/h7-14,25,28-29,34-35,37-38,40-41H,15-24,26-27H2,1-4H3,(H,50,51)(H,52,55)(H,53,60)(H,54,61)/t28-,29-,37-,38-,40-,41-/m0/s1.

What are the key properties of methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[2-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[2-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 909.48 g/mol, XLogP of 6.64, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[2-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 141393140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).