methyl N-[(1S)-2-[(2S)-2-[5-[4,8-dimethoxy-2-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

C44H54N8O10S2 — CID 123892198

About methyl N-[(1S)-2-[(2S)-2-[5-[4,8-dimethoxy-2-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

methyl N-[(1S)-2-[(2S)-2-[5-[4,8-dimethoxy-2-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 123892198) has the molecular formula C44H54N8O10S2 and a molecular weight of 919.10 g/mol. Its IUPAC name is methyl N-[(1S)-2-[(2S)-2-[5-[4,8-dimethoxy-2-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-2-[(2S)-2-[5-[4,8-dimethoxy-2-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• PubChem CID: 123892198
• Molecular Formula: C44H54N8O10S2
• Molecular Weight: 919.10 g/mol
• Exact Mass: 918.34
• IUPAC Name: methyl N-[(1S)-2-[(2S)-2-[5-[4,8-dimethoxy-2-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2cc3c(OC)c4sc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C6CCOCC6)[nH]5)cc4c(OC)c3s2)[nH]1)C1CCOCC1
• InChI: InChI=1S/C44H54N8O10S2/c1-57-35-25-19-31(27-21-45-39(47-27)29-7-5-13-51(29)41(53)33(49-43(55)59-3)23-9-15-61-16-10-23)64-38(25)36(58-2)26-20-32(63-37(26)35)28-22-46-40(48-28)30-8-6-14-52(30)42(54)34(50-44(56)60-4)24-11-17-62-18-12-24/h19-24,29-30,33-34H,5-18H2,1-4H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56)/t29-,30-,33-,34?/m0/s1
• InChIKey: HAPOQIBOHLBXNB-HZLICXDKSA-N
• XLogP: 6.54
• TPSA: 211.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	919.10
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-2-[(2S)-2-[5-[4,8-dimethoxy-2-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[(1S)-2-[(2S)-2-[5-[4,8-dimethoxy-2-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 123892198) is methyl N-[(1S)-2-[(2S)-2-[5-[4,8-dimethoxy-2-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[(1S)-2-[(2S)-2-[5-[4,8-dimethoxy-2-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[(1S)-2-[(2S)-2-[5-[4,8-dimethoxy-2-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2cc3c(OC)c4sc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C6CCOCC6)[nH]5)cc4c(OC)c3s2)[nH]1)C1CCOCC1.

What is the InChIKey of methyl N-[(1S)-2-[(2S)-2-[5-[4,8-dimethoxy-2-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The InChIKey is HAPOQIBOHLBXNB-HZLICXDKSA-N. The full InChI is InChI=1S/C44H54N8O10S2/c1-57-35-25-19-31(27-21-45-39(47-27)29-7-5-13-51(29)41(53)33(49-43(55)59-3)23-9-15-61-16-10-23)64-38(25)36(58-2)26-20-32(63-37(26)35)28-22-46-40(48-28)30-8-6-14-52(30)42(54)34(50-44(56)60-4)24-11-17-62-18-12-24/h19-24,29-30,33-34H,5-18H2,1-4H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56)/t29-,30-,33-,34?/m0/s1.

What are the key properties of methyl N-[(1S)-2-[(2S)-2-[5-[4,8-dimethoxy-2-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

methyl N-[(1S)-2-[(2S)-2-[5-[4,8-dimethoxy-2-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 919.10 g/mol, XLogP of 6.54, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-2-[(2S)-2-[5-[4,8-dimethoxy-2-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 123892198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).