methyl N-[(2S)-1-[(4R)-4-[6-[2-ethyl-5-[2-[2-[2-[(4R)-3-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-1,3-oxazolidin-4-yl]-3H-benzimidazol-5-yl]-4-methylphenyl]ethyl]phenyl]-1H-benzimidazol-2-yl]-1,3-oxazolidin-3-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C51H60N8O8S2 — CID 122503583

About methyl N-[(2S)-1-[(4R)-4-[6-[2-ethyl-5-[2-[2-[2-[(4R)-3-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-1,3-oxazolidin-4-yl]-3H-benzimidazol-5-yl]-4-methylphenyl]ethyl]phenyl]-1H-benzimidazol-2-yl]-1,3-oxazolidin-3-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(4R)-4-[6-[2-ethyl-5-[2-[2-[2-[(4R)-3-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-1,3-oxazolidin-4-yl]-3H-benzimidazol-5-yl]-4-methylphenyl]ethyl]phenyl]-1H-benzimidazol-2-yl]-1,3-oxazolidin-3-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 122503583) has the molecular formula C51H60N8O8S2 and a molecular weight of 977.22 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(4R)-4-[6-[2-ethyl-5-[2-[2-[2-[(4R)-3-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-1,3-oxazolidin-4-yl]-3H-benzimidazol-5-yl]-4-methylphenyl]ethyl]phenyl]-1H-benzimidazol-2-yl]-1,3-oxazolidin-3-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(4R)-4-[6-[2-ethyl-5-[2-[2-[2-[(4R)-3-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-1,3-oxazolidin-4-yl]-3H-benzimidazol-5-yl]-4-methylphenyl]ethyl]phenyl]-1H-benzimidazol-2-yl]-1,3-oxazolidin-3-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 122503583
• Molecular Formula: C51H60N8O8S2
• Molecular Weight: 977.22 g/mol
• Exact Mass: 976.40
• IUPAC Name: methyl N-[(2S)-1-[(4R)-4-[6-[2-ethyl-5-[2-[2-[2-[(4R)-3-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-1,3-oxazolidin-4-yl]-3H-benzimidazol-5-yl]-4-methylphenyl]ethyl]phenyl]-1H-benzimidazol-2-yl]-1,3-oxazolidin-3-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• SMILES: CCc1ccc(CCc2ccc(C)cc2-c2ccc3nc([C@@H]4COCN4C(=O)[C@H](CCSC)NC(=O)OC)[nH]c3c2)cc1-c1ccc2nc([C@@H]3COCN3C(=O)[C@H](CCSC)NC(=O)OC)[nH]c2c1
• InChI: InChI=1S/C51H60N8O8S2/c1-7-32-12-9-31(23-37(32)35-15-17-39-43(25-35)55-47(53-39)45-27-67-29-59(45)49(61)41(19-21-69-6)57-51(63)65-4)10-13-33-11-8-30(2)22-36(33)34-14-16-38-42(24-34)54-46(52-38)44-26-66-28-58(44)48(60)40(18-20-68-5)56-50(62)64-3/h8-9,11-12,14-17,22-25,40-41,44-45H,7,10,13,18-21,26-29H2,1-6H3,(H,52,54)(H,53,55)(H,56,62)(H,57,63)/t40-,41-,44-,45-/m0/s1
• InChIKey: IWPZHFQNEVBZFN-NIUFUXNMSA-N
• XLogP: 8.10
• TPSA: 193.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	977.22
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(4R)-4-[6-[2-ethyl-5-[2-[2-[2-[(4R)-3-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-1,3-oxazolidin-4-yl]-3H-benzimidazol-5-yl]-4-methylphenyl]ethyl]phenyl]-1H-benzimidazol-2-yl]-1,3-oxazolidin-3-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(4R)-4-[6-[2-ethyl-5-[2-[2-[2-[(4R)-3-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-1,3-oxazolidin-4-yl]-3H-benzimidazol-5-yl]-4-methylphenyl]ethyl]phenyl]-1H-benzimidazol-2-yl]-1,3-oxazolidin-3-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 122503583) is methyl N-[(2S)-1-[(4R)-4-[6-[2-ethyl-5-[2-[2-[2-[(4R)-3-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-1,3-oxazolidin-4-yl]-3H-benzimidazol-5-yl]-4-methylphenyl]ethyl]phenyl]-1H-benzimidazol-2-yl]-1,3-oxazolidin-3-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(4R)-4-[6-[2-ethyl-5-[2-[2-[2-[(4R)-3-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-1,3-oxazolidin-4-yl]-3H-benzimidazol-5-yl]-4-methylphenyl]ethyl]phenyl]-1H-benzimidazol-2-yl]-1,3-oxazolidin-3-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(4R)-4-[6-[2-ethyl-5-[2-[2-[2-[(4R)-3-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-1,3-oxazolidin-4-yl]-3H-benzimidazol-5-yl]-4-methylphenyl]ethyl]phenyl]-1H-benzimidazol-2-yl]-1,3-oxazolidin-3-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CCc1ccc(CCc2ccc(C)cc2-c2ccc3nc([C@@H]4COCN4C(=O)[C@H](CCSC)NC(=O)OC)[nH]c3c2)cc1-c1ccc2nc([C@@H]3COCN3C(=O)[C@H](CCSC)NC(=O)OC)[nH]c2c1.

What is the InChIKey of methyl N-[(2S)-1-[(4R)-4-[6-[2-ethyl-5-[2-[2-[2-[(4R)-3-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-1,3-oxazolidin-4-yl]-3H-benzimidazol-5-yl]-4-methylphenyl]ethyl]phenyl]-1H-benzimidazol-2-yl]-1,3-oxazolidin-3-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The InChIKey is IWPZHFQNEVBZFN-NIUFUXNMSA-N. The full InChI is InChI=1S/C51H60N8O8S2/c1-7-32-12-9-31(23-37(32)35-15-17-39-43(25-35)55-47(53-39)45-27-67-29-59(45)49(61)41(19-21-69-6)57-51(63)65-4)10-13-33-11-8-30(2)22-36(33)34-14-16-38-42(24-34)54-46(52-38)44-26-66-28-58(44)48(60)40(18-20-68-5)56-50(62)64-3/h8-9,11-12,14-17,22-25,40-41,44-45H,7,10,13,18-21,26-29H2,1-6H3,(H,52,54)(H,53,55)(H,56,62)(H,57,63)/t40-,41-,44-,45-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(4R)-4-[6-[2-ethyl-5-[2-[2-[2-[(4R)-3-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-1,3-oxazolidin-4-yl]-3H-benzimidazol-5-yl]-4-methylphenyl]ethyl]phenyl]-1H-benzimidazol-2-yl]-1,3-oxazolidin-3-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(4R)-4-[6-[2-ethyl-5-[2-[2-[2-[(4R)-3-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-1,3-oxazolidin-4-yl]-3H-benzimidazol-5-yl]-4-methylphenyl]ethyl]phenyl]-1H-benzimidazol-2-yl]-1,3-oxazolidin-3-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 977.22 g/mol, XLogP of 8.10, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(4R)-4-[6-[2-ethyl-5-[2-[2-[2-[(4R)-3-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-1,3-oxazolidin-4-yl]-3H-benzimidazol-5-yl]-4-methylphenyl]ethyl]phenyl]-1H-benzimidazol-2-yl]-1,3-oxazolidin-3-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 122503583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).