methoxy N-[2-[(2S)-2-[6-[2-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]methanimidate;sulfane

C38H42N8O6S2 — CID 158484548

About methoxy N-[2-[(2S)-2-[6-[2-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]methanimidate;sulfane

methoxy N-[2-[(2S)-2-[6-[2-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]methanimidate;sulfane (PubChem CID 158484548) has the molecular formula C38H42N8O6S2 and a molecular weight of 770.94 g/mol. Its IUPAC name is methoxy N-[2-[(2S)-2-[6-[2-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]methanimidate;sulfane.

Molecular Properties

• Compound Name: methoxy N-[2-[(2S)-2-[6-[2-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]methanimidate;sulfane
• PubChem CID: 158484548
• Molecular Formula: C38H42N8O6S2
• Molecular Weight: 770.94 g/mol
• Exact Mass: 770.27
• IUPAC Name: methoxy N-[2-[(2S)-2-[6-[2-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]methanimidate;sulfane
• SMILES: COO/C=N/CC(=O)N1CCC[C@H]1c1nc2ccc(C#Cc3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)CNC(=O)OC)[nH]5)ccc4c3)cc2[nH]1.S.S
• InChI: InChI=1S/C38H38N8O6.2H2S/c1-50-38(49)41-22-35(48)45-15-3-5-32(45)36-40-20-31(44-36)28-13-12-26-17-24(9-11-27(26)19-28)7-8-25-10-14-29-30(18-25)43-37(42-29)33-6-4-16-46(33)34(47)21-39-23-52-51-2;;/h9-14,17-20,23,32-33H,3-6,15-16,21-22H2,1-2H3,(H,40,44)(H,41,49)(H,42,43);2*1H2/b39-23+;;/t32-,33-;;/m0../s1
• InChIKey: HHXVKYNYUTVOIY-VLIVWBIOSA-N
• XLogP: 5.02
• TPSA: 167.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.94
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methoxy N-[2-[(2S)-2-[6-[2-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]methanimidate;sulfane?

The IUPAC name of methoxy N-[2-[(2S)-2-[6-[2-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]methanimidate;sulfane (CID 158484548) is methoxy N-[2-[(2S)-2-[6-[2-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]methanimidate;sulfane.

What is the SMILES notation for methoxy N-[2-[(2S)-2-[6-[2-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]methanimidate;sulfane?

The canonical SMILES for methoxy N-[2-[(2S)-2-[6-[2-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]methanimidate;sulfane is COO/C=N/CC(=O)N1CCC[C@H]1c1nc2ccc(C#Cc3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)CNC(=O)OC)[nH]5)ccc4c3)cc2[nH]1.S.S.

What is the InChIKey of methoxy N-[2-[(2S)-2-[6-[2-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]methanimidate;sulfane?

The InChIKey is HHXVKYNYUTVOIY-VLIVWBIOSA-N. The full InChI is InChI=1S/C38H38N8O6.2H2S/c1-50-38(49)41-22-35(48)45-15-3-5-32(45)36-40-20-31(44-36)28-13-12-26-17-24(9-11-27(26)19-28)7-8-25-10-14-29-30(18-25)43-37(42-29)33-6-4-16-46(33)34(47)21-39-23-52-51-2;;/h9-14,17-20,23,32-33H,3-6,15-16,21-22H2,1-2H3,(H,40,44)(H,41,49)(H,42,43);2*1H2/b39-23+;;/t32-,33-;;/m0../s1.

What are the key properties of methoxy N-[2-[(2S)-2-[6-[2-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]methanimidate;sulfane?

methoxy N-[2-[(2S)-2-[6-[2-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]methanimidate;sulfane has a molecular weight of 770.94 g/mol, XLogP of 5.02, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methoxy N-[2-[(2S)-2-[6-[2-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]methanimidate;sulfane is sourced from PubChem (CID 158484548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).