methyl N-[(1S)-2-[(2S)-2-[6-[[N-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxolan-3-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate

C46H55N9O8 — CID 59540141

About methyl N-[(1S)-2-[(2S)-2-[6-[[N-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxolan-3-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate

methyl N-[(1S)-2-[(2S)-2-[6-[[N-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxolan-3-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate (PubChem CID 59540141) has the molecular formula C46H55N9O8 and a molecular weight of 862.00 g/mol. Its IUPAC name is methyl N-[(1S)-2-[(2S)-2-[6-[[N-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxolan-3-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-2-[(2S)-2-[6-[[N-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxolan-3-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate
• PubChem CID: 59540141
• Molecular Formula: C46H55N9O8
• Molecular Weight: 862.00 g/mol
• Exact Mass: 861.42
• IUPAC Name: methyl N-[(1S)-2-[(2S)-2-[6-[[N-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxolan-3-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(CN(Cc3ccc4nc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C5CCOC5)[nH]c4c3)c3ccccc3)cc2[nH]1)C1CCOC1
• InChI: InChI=1S/C46H55N9O8/c1-60-45(58)51-39(30-16-20-62-26-30)43(56)54-18-6-10-37(54)41-47-33-14-12-28(22-35(33)49-41)24-53(32-8-4-3-5-9-32)25-29-13-15-34-36(23-29)50-42(48-34)38-11-7-19-55(38)44(57)40(52-46(59)61-2)31-17-21-63-27-31/h3-5,8-9,12-15,22-23,30-31,37-40H,6-7,10-11,16-21,24-27H2,1-2H3,(H,47,49)(H,48,50)(H,51,58)(H,52,59)/t30?,31?,37-,38-,39-,40-/m0/s1
• InChIKey: FDYODEYQGAXMFS-VGDYTPEXSA-N
• XLogP: 5.50
• TPSA: 196.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	862.00
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-2-[(2S)-2-[6-[[N-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxolan-3-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate?

The IUPAC name of methyl N-[(1S)-2-[(2S)-2-[6-[[N-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxolan-3-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate (CID 59540141) is methyl N-[(1S)-2-[(2S)-2-[6-[[N-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxolan-3-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate.

What is the SMILES notation for methyl N-[(1S)-2-[(2S)-2-[6-[[N-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxolan-3-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate?

The canonical SMILES for methyl N-[(1S)-2-[(2S)-2-[6-[[N-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxolan-3-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(CN(Cc3ccc4nc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C5CCOC5)[nH]c4c3)c3ccccc3)cc2[nH]1)C1CCOC1.

What is the InChIKey of methyl N-[(1S)-2-[(2S)-2-[6-[[N-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxolan-3-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate?

The InChIKey is FDYODEYQGAXMFS-VGDYTPEXSA-N. The full InChI is InChI=1S/C46H55N9O8/c1-60-45(58)51-39(30-16-20-62-26-30)43(56)54-18-6-10-37(54)41-47-33-14-12-28(22-35(33)49-41)24-53(32-8-4-3-5-9-32)25-29-13-15-34-36(23-29)50-42(48-34)38-11-7-19-55(38)44(57)40(52-46(59)61-2)31-17-21-63-27-31/h3-5,8-9,12-15,22-23,30-31,37-40H,6-7,10-11,16-21,24-27H2,1-2H3,(H,47,49)(H,48,50)(H,51,58)(H,52,59)/t30?,31?,37-,38-,39-,40-/m0/s1.

What are the key properties of methyl N-[(1S)-2-[(2S)-2-[6-[[N-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxolan-3-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate?

methyl N-[(1S)-2-[(2S)-2-[6-[[N-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxolan-3-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate has a molecular weight of 862.00 g/mol, XLogP of 5.50, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-2-[(2S)-2-[6-[[N-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxolan-3-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate is sourced from PubChem (CID 59540141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).