3,5-diamino-6-chloro-N-[N'-[11-[[(3R,4S)-3,4-dihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]-[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]undecyl]carbamimidoyl]pyrazine-2-carboxamide;methanol;sulfane

C34H71ClN8O11S4 — CID 158815538

About 3,5-diamino-6-chloro-N-[N'-[11-[[(3R,4S)-3,4-dihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]-[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]undecyl]carbamimidoyl]pyrazine-2-carboxamide;methanol;sulfane

3,5-diamino-6-chloro-N-[N'-[11-[[(3R,4S)-3,4-dihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]-[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]undecyl]carbamimidoyl]pyrazine-2-carboxamide;methanol;sulfane (PubChem CID 158815538) has the molecular formula C34H71ClN8O11S4 and a molecular weight of 931.71 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[11-[[(3R,4S)-3,4-dihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]-[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]undecyl]carbamimidoyl]pyrazine-2-carboxamide;methanol;sulfane.

Molecular Properties

• Compound Name: 3,5-diamino-6-chloro-N-[N'-[11-[[(3R,4S)-3,4-dihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]-[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]undecyl]carbamimidoyl]pyrazine-2-carboxamide;methanol;sulfane
• PubChem CID: 158815538
• Molecular Formula: C34H71ClN8O11S4
• Molecular Weight: 931.71 g/mol
• Exact Mass: 930.38
• IUPAC Name: 3,5-diamino-6-chloro-N-[N'-[11-[[(3R,4S)-3,4-dihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]-[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]undecyl]carbamimidoyl]pyrazine-2-carboxamide;methanol;sulfane
• SMILES: CO.C[C@@H]1OC[C@H]([C@@H](O)[C@H](O)[C@@H](O)CN(CCCCCCCCCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC[C@@H](O)[C@H](O)[C@H]2CO[C@@H](C)O2)O1.S.S.S.S
• InChI: InChI=1S/C33H59ClN8O10.CH4O.4H2S/c1-19-49-17-23(51-19)26(45)21(43)12-15-42(16-22(44)27(46)28(47)24-18-50-20(2)52-24)14-11-9-7-5-3-4-6-8-10-13-38-33(37)41-32(48)25-30(35)40-31(36)29(34)39-25;1-2;;;;/h19-24,26-28,43-47H,3-18H2,1-2H3,(H4,35,36,40)(H3,37,38,41,48);2H,1H3;4*1H2/t19-,20-,21-,22+,23-,24-,26+,27-,28-;;;;;/m1...../s1
• InChIKey: IVFIIRQAVVIQGI-XOPNPZNCSA-N
• XLogP: -0.07
• TPSA: 306.84 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 23
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	931.71
LogP ≤ 5	-0.07
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[N'-[11-[[(3R,4S)-3,4-dihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]-[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]undecyl]carbamimidoyl]pyrazine-2-carboxamide;methanol;sulfane?

The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[11-[[(3R,4S)-3,4-dihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]-[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]undecyl]carbamimidoyl]pyrazine-2-carboxamide;methanol;sulfane (CID 158815538) is 3,5-diamino-6-chloro-N-[N'-[11-[[(3R,4S)-3,4-dihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]-[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]undecyl]carbamimidoyl]pyrazine-2-carboxamide;methanol;sulfane.

What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[11-[[(3R,4S)-3,4-dihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]-[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]undecyl]carbamimidoyl]pyrazine-2-carboxamide;methanol;sulfane?

The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[11-[[(3R,4S)-3,4-dihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]-[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]undecyl]carbamimidoyl]pyrazine-2-carboxamide;methanol;sulfane is CO.C[C@@H]1OC[C@H]([C@@H](O)[C@H](O)[C@@H](O)CN(CCCCCCCCCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC[C@@H](O)[C@H](O)[C@H]2CO[C@@H](C)O2)O1.S.S.S.S.

What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[11-[[(3R,4S)-3,4-dihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]-[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]undecyl]carbamimidoyl]pyrazine-2-carboxamide;methanol;sulfane?

The InChIKey is IVFIIRQAVVIQGI-XOPNPZNCSA-N. The full InChI is InChI=1S/C33H59ClN8O10.CH4O.4H2S/c1-19-49-17-23(51-19)26(45)21(43)12-15-42(16-22(44)27(46)28(47)24-18-50-20(2)52-24)14-11-9-7-5-3-4-6-8-10-13-38-33(37)41-32(48)25-30(35)40-31(36)29(34)39-25;1-2;;;;/h19-24,26-28,43-47H,3-18H2,1-2H3,(H4,35,36,40)(H3,37,38,41,48);2H,1H3;4*1H2/t19-,20-,21-,22+,23-,24-,26+,27-,28-;;;;;/m1...../s1.

What are the key properties of 3,5-diamino-6-chloro-N-[N'-[11-[[(3R,4S)-3,4-dihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]-[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]undecyl]carbamimidoyl]pyrazine-2-carboxamide;methanol;sulfane?

3,5-diamino-6-chloro-N-[N'-[11-[[(3R,4S)-3,4-dihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]-[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]undecyl]carbamimidoyl]pyrazine-2-carboxamide;methanol;sulfane has a molecular weight of 931.71 g/mol, XLogP of -0.07, 23 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-6-chloro-N-[N'-[11-[[(3R,4S)-3,4-dihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]-[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]undecyl]carbamimidoyl]pyrazine-2-carboxamide;methanol;sulfane is sourced from PubChem (CID 158815538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).