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

C51H62N8O8 — CID 89254991

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

methyl N-[(2S)-1-[(4R)-4-[6-[(4E,5Z,7R)-4-[1-[2-[(4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,3-oxazolidin-4-yl]-3H-benzimidazol-5-yl]ethylidene]-7-methyl-11-bicyclo[8.2.2]tetradeca-1(12),5,10,13-tetraenyl]-1H-benzimidazol-2-yl]-1,3-oxazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 89254991) has the molecular formula C51H62N8O8 and a molecular weight of 915.10 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(4R)-4-[6-[(4E,5Z,7R)-4-[1-[2-[(4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,3-oxazolidin-4-yl]-3H-benzimidazol-5-yl]ethylidene]-7-methyl-11-bicyclo[8.2.2]tetradeca-1(12),5,10,13-tetraenyl]-1H-benzimidazol-2-yl]-1,3-oxazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(4R)-4-[6-[(4E,5Z,7R)-4-[1-[2-[(4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,3-oxazolidin-4-yl]-3H-benzimidazol-5-yl]ethylidene]-7-methyl-11-bicyclo[8.2.2]tetradeca-1(12),5,10,13-tetraenyl]-1H-benzimidazol-2-yl]-1,3-oxazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 89254991
• Molecular Formula: C51H62N8O8
• Molecular Weight: 915.10 g/mol
• Exact Mass: 914.47
• IUPAC Name: methyl N-[(2S)-1-[(4R)-4-[6-[(4E,5Z,7R)-4-[1-[2-[(4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,3-oxazolidin-4-yl]-3H-benzimidazol-5-yl]ethylidene]-7-methyl-11-bicyclo[8.2.2]tetradeca-1(12),5,10,13-tetraenyl]-1H-benzimidazol-2-yl]-1,3-oxazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1COC[C@H]1c1nc2ccc(/C(C)=C3/C=C\[C@H](C)CCc4ccc(cc4-c4ccc5nc([C@@H]6COCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)CC3)cc2[nH]1)C(C)C
• InChI: InChI=1S/C51H62N8O8/c1-28(2)44(56-50(62)64-7)48(60)58-26-66-24-42(58)46-52-38-19-17-35(22-40(38)54-46)31(6)33-13-9-30(5)10-14-34-16-12-32(11-15-33)21-37(34)36-18-20-39-41(23-36)55-47(53-39)43-25-67-27-59(43)49(61)45(29(3)4)57-51(63)65-8/h9,12-13,16-23,28-30,42-45H,10-11,14-15,24-27H2,1-8H3,(H,52,54)(H,53,55)(H,56,62)(H,57,63)/b13-9-,33-31-/t30-,42-,43-,44-,45-/m0/s1
• InChIKey: AESCDCYCTCGAIW-LKCIYJEASA-N
• XLogP: 8.13
• TPSA: 193.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	915.10
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-1-[(4R)-4-[6-[(4E,5Z,7R)-4-[1-[2-[(4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,3-oxazolidin-4-yl]-3H-benzimidazol-5-yl]ethylidene]-7-methyl-11-bicyclo[8.2.2]tetradeca-1(12),5,10,13-tetraenyl]-1H-benzimidazol-2-yl]-1,3-oxazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 89254991) is methyl N-[(2S)-1-[(4R)-4-[6-[(4E,5Z,7R)-4-[1-[2-[(4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,3-oxazolidin-4-yl]-3H-benzimidazol-5-yl]ethylidene]-7-methyl-11-bicyclo[8.2.2]tetradeca-1(12),5,10,13-tetraenyl]-1H-benzimidazol-2-yl]-1,3-oxazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S)-1-[(4R)-4-[6-[(4E,5Z,7R)-4-[1-[2-[(4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,3-oxazolidin-4-yl]-3H-benzimidazol-5-yl]ethylidene]-7-methyl-11-bicyclo[8.2.2]tetradeca-1(12),5,10,13-tetraenyl]-1H-benzimidazol-2-yl]-1,3-oxazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1COC[C@H]1c1nc2ccc(/C(C)=C3/C=C\[C@H](C)CCc4ccc(cc4-c4ccc5nc([C@@H]6COCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)CC3)cc2[nH]1)C(C)C.

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

The InChIKey is AESCDCYCTCGAIW-LKCIYJEASA-N. The full InChI is InChI=1S/C51H62N8O8/c1-28(2)44(56-50(62)64-7)48(60)58-26-66-24-42(58)46-52-38-19-17-35(22-40(38)54-46)31(6)33-13-9-30(5)10-14-34-16-12-32(11-15-33)21-37(34)36-18-20-39-41(23-36)55-47(53-39)43-25-67-27-59(43)49(61)45(29(3)4)57-51(63)65-8/h9,12-13,16-23,28-30,42-45H,10-11,14-15,24-27H2,1-8H3,(H,52,54)(H,53,55)(H,56,62)(H,57,63)/b13-9-,33-31-/t30-,42-,43-,44-,45-/m0/s1.

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

methyl N-[(2S)-1-[(4R)-4-[6-[(4E,5Z,7R)-4-[1-[2-[(4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,3-oxazolidin-4-yl]-3H-benzimidazol-5-yl]ethylidene]-7-methyl-11-bicyclo[8.2.2]tetradeca-1(12),5,10,13-tetraenyl]-1H-benzimidazol-2-yl]-1,3-oxazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 915.10 g/mol, XLogP of 8.13, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(4R)-4-[6-[(4E,5Z,7R)-4-[1-[2-[(4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,3-oxazolidin-4-yl]-3H-benzimidazol-5-yl]ethylidene]-7-methyl-11-bicyclo[8.2.2]tetradeca-1(12),5,10,13-tetraenyl]-1H-benzimidazol-2-yl]-1,3-oxazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 89254991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).