methyl N-[(2S)-1-hydroxy-1-[(1R,3S,4S)-3-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate

C38H44N8O6S — CID 126542980

About methyl N-[(2S)-1-hydroxy-1-[(1R,3S,4S)-3-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate

methyl N-[(2S)-1-hydroxy-1-[(1R,3S,4S)-3-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate (PubChem CID 126542980) has the molecular formula C38H44N8O6S and a molecular weight of 740.89 g/mol. Its IUPAC name is methyl N-[(2S)-1-hydroxy-1-[(1R,3S,4S)-3-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-hydroxy-1-[(1R,3S,4S)-3-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate
• PubChem CID: 126542980
• Molecular Formula: C38H44N8O6S
• Molecular Weight: 740.89 g/mol
• Exact Mass: 740.31
• IUPAC Name: methyl N-[(2S)-1-hydroxy-1-[(1R,3S,4S)-3-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate
• SMILES: COC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)sc2cc(-c4cnc([C@@H]5[C@H]6CC[C@H](C6)N5C(O)[C@H](C)NC(=O)OC)[nH]4)ccc23)[nH]1
• InChI: InChI=1S/C38H44N8O6S/c1-19(41-37(49)51-3)35(47)45-13-5-6-29(45)33-39-17-27(43-33)21-8-11-25-26-12-9-22(16-31(26)53-30(25)15-21)28-18-40-34(44-28)32-23-7-10-24(14-23)46(32)36(48)20(2)42-38(50)52-4/h8-9,11-12,15-20,23-24,29,32,36,48H,5-7,10,13-14H2,1-4H3,(H,39,43)(H,40,44)(H,41,49)(H,42,50)/t19-,20-,23-,24+,29-,32-,36?/m0/s1
• InChIKey: NVZIZQHNACUAOC-GWKPZBCQSA-N
• XLogP: 5.83
• TPSA: 177.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.89
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-hydroxy-1-[(1R,3S,4S)-3-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-hydroxy-1-[(1R,3S,4S)-3-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate (CID 126542980) is methyl N-[(2S)-1-hydroxy-1-[(1R,3S,4S)-3-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-hydroxy-1-[(1R,3S,4S)-3-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-hydroxy-1-[(1R,3S,4S)-3-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate is COC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)sc2cc(-c4cnc([C@@H]5[C@H]6CC[C@H](C6)N5C(O)[C@H](C)NC(=O)OC)[nH]4)ccc23)[nH]1.

What is the InChIKey of methyl N-[(2S)-1-hydroxy-1-[(1R,3S,4S)-3-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate?

The InChIKey is NVZIZQHNACUAOC-GWKPZBCQSA-N. The full InChI is InChI=1S/C38H44N8O6S/c1-19(41-37(49)51-3)35(47)45-13-5-6-29(45)33-39-17-27(43-33)21-8-11-25-26-12-9-22(16-31(26)53-30(25)15-21)28-18-40-34(44-28)32-23-7-10-24(14-23)46(32)36(48)20(2)42-38(50)52-4/h8-9,11-12,15-20,23-24,29,32,36,48H,5-7,10,13-14H2,1-4H3,(H,39,43)(H,40,44)(H,41,49)(H,42,50)/t19-,20-,23-,24+,29-,32-,36?/m0/s1.

What are the key properties of methyl N-[(2S)-1-hydroxy-1-[(1R,3S,4S)-3-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate?

methyl N-[(2S)-1-hydroxy-1-[(1R,3S,4S)-3-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate has a molecular weight of 740.89 g/mol, XLogP of 5.83, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-hydroxy-1-[(1R,3S,4S)-3-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate is sourced from PubChem (CID 126542980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).