methyl N-[(2S)-1-[[(1S)-1-[5-[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)propanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]ethyl]-propylamino]-1-oxopropan-2-yl]carbamate

C43H48N8O6S — CID 134269674

About methyl N-[(2S)-1-[[(1S)-1-[5-[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)propanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]ethyl]-propylamino]-1-oxopropan-2-yl]carbamate

methyl N-[(2S)-1-[[(1S)-1-[5-[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)propanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]ethyl]-propylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 134269674) has the molecular formula C43H48N8O6S and a molecular weight of 804.97 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(1S)-1-[5-[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)propanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]ethyl]-propylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[[(1S)-1-[5-[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)propanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]ethyl]-propylamino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 134269674
• Molecular Formula: C43H48N8O6S
• Molecular Weight: 804.97 g/mol
• Exact Mass: 804.34
• IUPAC Name: methyl N-[(2S)-1-[[(1S)-1-[5-[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)propanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]ethyl]-propylamino]-1-oxopropan-2-yl]carbamate
• SMILES: CCCN(C(=O)[C@H](C)NC(=O)OC)[C@@H](C)c1ncc(-c2ccc3c(c2)sc2cc(-c4ccc5nc([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)[C@H](C)NC(=O)OC)[nH]c5c4)ccc23)[nH]1
• InChI: InChI=1S/C43H48N8O6S/c1-7-16-50(40(52)22(2)45-42(54)56-5)24(4)38-44-21-34(49-38)27-10-14-31-30-13-9-26(19-35(30)58-36(31)20-27)25-11-15-32-33(18-25)48-39(47-32)37-28-8-12-29(17-28)51(37)41(53)23(3)46-43(55)57-6/h9-11,13-15,18-24,28-29,37H,7-8,12,16-17H2,1-6H3,(H,44,49)(H,45,54)(H,46,55)(H,47,48)/t22-,23-,24-,28-,29+,37-/m0/s1
• InChIKey: ZSCILOHGHCJGEC-BXMWURDLSA-N
• XLogP: 7.83
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.97
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-1-[[(1S)-1-[5-[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)propanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]ethyl]-propylamino]-1-oxopropan-2-yl]carbamate (CID 134269674) is methyl N-[(2S)-1-[[(1S)-1-[5-[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)propanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]ethyl]-propylamino]-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S)-1-[[(1S)-1-[5-[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)propanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]ethyl]-propylamino]-1-oxopropan-2-yl]carbamate is CCCN(C(=O)[C@H](C)NC(=O)OC)[C@@H](C)c1ncc(-c2ccc3c(c2)sc2cc(-c4ccc5nc([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)[C@H](C)NC(=O)OC)[nH]c5c4)ccc23)[nH]1.

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

The InChIKey is ZSCILOHGHCJGEC-BXMWURDLSA-N. The full InChI is InChI=1S/C43H48N8O6S/c1-7-16-50(40(52)22(2)45-42(54)56-5)24(4)38-44-21-34(49-38)27-10-14-31-30-13-9-26(19-35(30)58-36(31)20-27)25-11-15-32-33(18-25)48-39(47-32)37-28-8-12-29(17-28)51(37)41(53)23(3)46-43(55)57-6/h9-11,13-15,18-24,28-29,37H,7-8,12,16-17H2,1-6H3,(H,44,49)(H,45,54)(H,46,55)(H,47,48)/t22-,23-,24-,28-,29+,37-/m0/s1.

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

methyl N-[(2S)-1-[[(1S)-1-[5-[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)propanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]ethyl]-propylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 804.97 g/mol, XLogP of 7.83, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[[(1S)-1-[5-[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)propanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]ethyl]-propylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 134269674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).