methyl N-[(2S)-1-[(2S)-2-[6-[(4E,5Z,7R)-4-[1-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]azetidin-2-yl]-3H-benzimidazol-5-yl]ethylidene]-7-methyl-11-bicyclo[8.2.2]tetradeca-1(12),5,10,13-tetraenyl]-1H-benzimidazol-2-yl]azetidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C51H62N8O6S2 — CID 89255048

About methyl N-[(2S)-1-[(2S)-2-[6-[(4E,5Z,7R)-4-[1-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]azetidin-2-yl]-3H-benzimidazol-5-yl]ethylidene]-7-methyl-11-bicyclo[8.2.2]tetradeca-1(12),5,10,13-tetraenyl]-1H-benzimidazol-2-yl]azetidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[6-[(4E,5Z,7R)-4-[1-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]azetidin-2-yl]-3H-benzimidazol-5-yl]ethylidene]-7-methyl-11-bicyclo[8.2.2]tetradeca-1(12),5,10,13-tetraenyl]-1H-benzimidazol-2-yl]azetidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 89255048) has the molecular formula C51H62N8O6S2 and a molecular weight of 947.24 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[6-[(4E,5Z,7R)-4-[1-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]azetidin-2-yl]-3H-benzimidazol-5-yl]ethylidene]-7-methyl-11-bicyclo[8.2.2]tetradeca-1(12),5,10,13-tetraenyl]-1H-benzimidazol-2-yl]azetidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[6-[(4E,5Z,7R)-4-[1-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]azetidin-2-yl]-3H-benzimidazol-5-yl]ethylidene]-7-methyl-11-bicyclo[8.2.2]tetradeca-1(12),5,10,13-tetraenyl]-1H-benzimidazol-2-yl]azetidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 89255048
• Molecular Formula: C51H62N8O6S2
• Molecular Weight: 947.24 g/mol
• Exact Mass: 946.42
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[6-[(4E,5Z,7R)-4-[1-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]azetidin-2-yl]-3H-benzimidazol-5-yl]ethylidene]-7-methyl-11-bicyclo[8.2.2]tetradeca-1(12),5,10,13-tetraenyl]-1H-benzimidazol-2-yl]azetidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@@H](CCSC)C(=O)N1CC[C@H]1c1nc2ccc(/C(C)=C3/C=C\[C@H](C)CCc4ccc(cc4-c4ccc5nc([C@@H]6CCN6C(=O)[C@H](CCSC)NC(=O)OC)[nH]c5c4)CC3)cc2[nH]1
• InChI: InChI=1S/C51H62N8O6S2/c1-30-7-11-33(31(2)35-15-17-38-42(28-35)54-46(52-38)44-19-23-58(44)48(60)40(21-25-66-5)56-50(62)64-3)13-9-32-10-14-34(12-8-30)37(27-32)36-16-18-39-43(29-36)55-47(53-39)45-20-24-59(45)49(61)41(22-26-67-6)57-51(63)65-4/h7,10-11,14-18,27-30,40-41,44-45H,8-9,12-13,19-26H2,1-6H3,(H,52,54)(H,53,55)(H,56,62)(H,57,63)/b11-7-,33-31-/t30-,40-,41-,44-,45-/m0/s1
• InChIKey: AKNDUIZBQBPVCV-IBMVXITJSA-N
• XLogP: 9.15
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	947.24
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[6-[(4E,5Z,7R)-4-[1-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]azetidin-2-yl]-3H-benzimidazol-5-yl]ethylidene]-7-methyl-11-bicyclo[8.2.2]tetradeca-1(12),5,10,13-tetraenyl]-1H-benzimidazol-2-yl]azetidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[6-[(4E,5Z,7R)-4-[1-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]azetidin-2-yl]-3H-benzimidazol-5-yl]ethylidene]-7-methyl-11-bicyclo[8.2.2]tetradeca-1(12),5,10,13-tetraenyl]-1H-benzimidazol-2-yl]azetidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 89255048) is methyl N-[(2S)-1-[(2S)-2-[6-[(4E,5Z,7R)-4-[1-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]azetidin-2-yl]-3H-benzimidazol-5-yl]ethylidene]-7-methyl-11-bicyclo[8.2.2]tetradeca-1(12),5,10,13-tetraenyl]-1H-benzimidazol-2-yl]azetidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[6-[(4E,5Z,7R)-4-[1-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]azetidin-2-yl]-3H-benzimidazol-5-yl]ethylidene]-7-methyl-11-bicyclo[8.2.2]tetradeca-1(12),5,10,13-tetraenyl]-1H-benzimidazol-2-yl]azetidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[6-[(4E,5Z,7R)-4-[1-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]azetidin-2-yl]-3H-benzimidazol-5-yl]ethylidene]-7-methyl-11-bicyclo[8.2.2]tetradeca-1(12),5,10,13-tetraenyl]-1H-benzimidazol-2-yl]azetidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@@H](CCSC)C(=O)N1CC[C@H]1c1nc2ccc(/C(C)=C3/C=C\[C@H](C)CCc4ccc(cc4-c4ccc5nc([C@@H]6CCN6C(=O)[C@H](CCSC)NC(=O)OC)[nH]c5c4)CC3)cc2[nH]1.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[6-[(4E,5Z,7R)-4-[1-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]azetidin-2-yl]-3H-benzimidazol-5-yl]ethylidene]-7-methyl-11-bicyclo[8.2.2]tetradeca-1(12),5,10,13-tetraenyl]-1H-benzimidazol-2-yl]azetidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The InChIKey is AKNDUIZBQBPVCV-IBMVXITJSA-N. The full InChI is InChI=1S/C51H62N8O6S2/c1-30-7-11-33(31(2)35-15-17-38-42(28-35)54-46(52-38)44-19-23-58(44)48(60)40(21-25-66-5)56-50(62)64-3)13-9-32-10-14-34(12-8-30)37(27-32)36-16-18-39-43(29-36)55-47(53-39)45-20-24-59(45)49(61)41(22-26-67-6)57-51(63)65-4/h7,10-11,14-18,27-30,40-41,44-45H,8-9,12-13,19-26H2,1-6H3,(H,52,54)(H,53,55)(H,56,62)(H,57,63)/b11-7-,33-31-/t30-,40-,41-,44-,45-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[6-[(4E,5Z,7R)-4-[1-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]azetidin-2-yl]-3H-benzimidazol-5-yl]ethylidene]-7-methyl-11-bicyclo[8.2.2]tetradeca-1(12),5,10,13-tetraenyl]-1H-benzimidazol-2-yl]azetidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[6-[(4E,5Z,7R)-4-[1-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]azetidin-2-yl]-3H-benzimidazol-5-yl]ethylidene]-7-methyl-11-bicyclo[8.2.2]tetradeca-1(12),5,10,13-tetraenyl]-1H-benzimidazol-2-yl]azetidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 947.24 g/mol, XLogP of 9.15, 14 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)-2-[6-[(4E,5Z,7R)-4-[1-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]azetidin-2-yl]-3H-benzimidazol-5-yl]ethylidene]-7-methyl-11-bicyclo[8.2.2]tetradeca-1(12),5,10,13-tetraenyl]-1H-benzimidazol-2-yl]azetidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 89255048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).