methane;methoxy N-[(1S)-2-[(2S)-2-[6-[3-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]prop-2-enyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate;sulfane

C47H58N8O6S2 — CID 157178692

About methane;methoxy N-[(1S)-2-[(2S)-2-[6-[3-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]prop-2-enyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate;sulfane

methane;methoxy N-[(1S)-2-[(2S)-2-[6-[3-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]prop-2-enyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate;sulfane (PubChem CID 157178692) has the molecular formula C47H58N8O6S2 and a molecular weight of 895.17 g/mol. Its IUPAC name is methane;methoxy N-[(1S)-2-[(2S)-2-[6-[3-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]prop-2-enyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate;sulfane.

Molecular Properties

• Compound Name: methane;methoxy N-[(1S)-2-[(2S)-2-[6-[3-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]prop-2-enyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate;sulfane
• PubChem CID: 157178692
• Molecular Formula: C47H58N8O6S2
• Molecular Weight: 895.17 g/mol
• Exact Mass: 894.39
• IUPAC Name: methane;methoxy N-[(1S)-2-[(2S)-2-[6-[3-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]prop-2-enyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate;sulfane
• SMILES: C.C.COO/C=N/[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(CC=Cc3ccc4nc([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]c4c3)cc2[nH]1)c1ccccc1.S.S
• InChI: InChI=1S/C45H46N8O6.2CH4.2H2S/c1-57-45(56)51-40(32-16-7-4-8-17-32)44(55)53-25-11-19-38(53)42-48-34-23-21-30(27-36(34)50-42)13-9-12-29-20-22-33-35(26-29)49-41(47-33)37-18-10-24-52(37)43(54)39(46-28-59-58-2)31-14-5-3-6-15-31;;;;/h3-9,13-17,20-23,26-28,37-40H,10-12,18-19,24-25H2,1-2H3,(H,47,49)(H,48,50)(H,51,56);2*1H4;2*1H2/b13-9?,46-28+;;;;/t37-,38-,39-,40+;;;;/m0..../s1
• InChIKey: AOHZQBRWVFFPCJ-VGAFPBHTSA-N
• XLogP: 8.96
• TPSA: 167.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.17
LogP ≤ 5	8.96
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'}

Frequently Asked Questions

What is the IUPAC name of methane;methoxy N-[(1S)-2-[(2S)-2-[6-[3-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]prop-2-enyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate;sulfane?

The IUPAC name of methane;methoxy N-[(1S)-2-[(2S)-2-[6-[3-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]prop-2-enyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate;sulfane (CID 157178692) is methane;methoxy N-[(1S)-2-[(2S)-2-[6-[3-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]prop-2-enyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate;sulfane.

What is the SMILES notation for methane;methoxy N-[(1S)-2-[(2S)-2-[6-[3-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]prop-2-enyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate;sulfane?

The canonical SMILES for methane;methoxy N-[(1S)-2-[(2S)-2-[6-[3-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]prop-2-enyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate;sulfane is C.C.COO/C=N/[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(CC=Cc3ccc4nc([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]c4c3)cc2[nH]1)c1ccccc1.S.S.

What is the InChIKey of methane;methoxy N-[(1S)-2-[(2S)-2-[6-[3-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]prop-2-enyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate;sulfane?

The InChIKey is AOHZQBRWVFFPCJ-VGAFPBHTSA-N. The full InChI is InChI=1S/C45H46N8O6.2CH4.2H2S/c1-57-45(56)51-40(32-16-7-4-8-17-32)44(55)53-25-11-19-38(53)42-48-34-23-21-30(27-36(34)50-42)13-9-12-29-20-22-33-35(26-29)49-41(47-33)37-18-10-24-52(37)43(54)39(46-28-59-58-2)31-14-5-3-6-15-31;;;;/h3-9,13-17,20-23,26-28,37-40H,10-12,18-19,24-25H2,1-2H3,(H,47,49)(H,48,50)(H,51,56);2*1H4;2*1H2/b13-9?,46-28+;;;;/t37-,38-,39-,40+;;;;/m0..../s1.

What are the key properties of methane;methoxy N-[(1S)-2-[(2S)-2-[6-[3-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]prop-2-enyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate;sulfane?

methane;methoxy N-[(1S)-2-[(2S)-2-[6-[3-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]prop-2-enyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate;sulfane has a molecular weight of 895.17 g/mol, XLogP of 8.96, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methane;methoxy N-[(1S)-2-[(2S)-2-[6-[3-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]prop-2-enyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate;sulfane is sourced from PubChem (CID 157178692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).