methyl N-[(2S)-1-[(2S,4S)-2-[5-chloro-4-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C40H49ClN8O7S — CID 56961754

About methyl N-[(2S)-1-[(2S,4S)-2-[5-chloro-4-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S,4S)-2-[5-chloro-4-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 56961754) has the molecular formula C40H49ClN8O7S and a molecular weight of 821.40 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4S)-2-[5-chloro-4-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S,4S)-2-[5-chloro-4-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 56961754
• Molecular Formula: C40H49ClN8O7S
• Molecular Weight: 821.40 g/mol
• Exact Mass: 820.31
• IUPAC Name: methyl N-[(2S)-1-[(2S,4S)-2-[5-chloro-4-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@@H](C)C(=O)N1C[C@@H](SC)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4nc([C@@H]5C[C@H](OC)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c4Cl)cc3)cc2)[nH]1
• InChI: InChI=1S/C40H49ClN8O7S/c1-21(2)32(46-40(53)56-6)38(51)48-19-27(54-4)16-30(48)36-45-33(34(41)47-36)26-14-10-24(11-15-26)23-8-12-25(13-9-23)29-18-42-35(44-29)31-17-28(57-7)20-49(31)37(50)22(3)43-39(52)55-5/h8-15,18,21-22,27-28,30-32H,16-17,19-20H2,1-7H3,(H,42,44)(H,43,52)(H,45,47)(H,46,53)/t22-,27-,28-,30-,31-,32-/m0/s1
• InChIKey: DZTDLSUZCZEUII-GQTNIMBASA-N
• XLogP: 6.21
• TPSA: 183.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.40
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S,4S)-2-[5-chloro-4-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S,4S)-2-[5-chloro-4-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 56961754) is methyl N-[(2S)-1-[(2S,4S)-2-[5-chloro-4-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S,4S)-2-[5-chloro-4-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S,4S)-2-[5-chloro-4-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@@H](C)C(=O)N1C[C@@H](SC)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4nc([C@@H]5C[C@H](OC)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c4Cl)cc3)cc2)[nH]1.

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

The InChIKey is DZTDLSUZCZEUII-GQTNIMBASA-N. The full InChI is InChI=1S/C40H49ClN8O7S/c1-21(2)32(46-40(53)56-6)38(51)48-19-27(54-4)16-30(48)36-45-33(34(41)47-36)26-14-10-24(11-15-26)23-8-12-25(13-9-23)29-18-42-35(44-29)31-17-28(57-7)20-49(31)37(50)22(3)43-39(52)55-5/h8-15,18,21-22,27-28,30-32H,16-17,19-20H2,1-7H3,(H,42,44)(H,43,52)(H,45,47)(H,46,53)/t22-,27-,28-,30-,31-,32-/m0/s1.

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

methyl N-[(2S)-1-[(2S,4S)-2-[5-chloro-4-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 821.40 g/mol, XLogP of 6.21, 12 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,4S)-2-[5-chloro-4-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 56961754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).