tert-butyl 4-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-6-(dimethylamino)-3-ethyl-1-[(2S)-2-hydroxypropyl]benzimidazol-1-ium-5-carbonyl]piperazine-1-carboxylate

C30H44ClN10O5+ — CID 122420316

About tert-butyl 4-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-6-(dimethylamino)-3-ethyl-1-[(2S)-2-hydroxypropyl]benzimidazol-1-ium-5-carbonyl]piperazine-1-carboxylate

tert-butyl 4-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-6-(dimethylamino)-3-ethyl-1-[(2S)-2-hydroxypropyl]benzimidazol-1-ium-5-carbonyl]piperazine-1-carboxylate (PubChem CID 122420316) has the molecular formula C30H44ClN10O5+ and a molecular weight of 660.20 g/mol. Its IUPAC name is tert-butyl 4-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-6-(dimethylamino)-3-ethyl-1-[(2S)-2-hydroxypropyl]benzimidazol-1-ium-5-carbonyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-6-(dimethylamino)-3-ethyl-1-[(2S)-2-hydroxypropyl]benzimidazol-1-ium-5-carbonyl]piperazine-1-carboxylate
• PubChem CID: 122420316
• Molecular Formula: C30H44ClN10O5+
• Molecular Weight: 660.20 g/mol
• Exact Mass: 659.32
• IUPAC Name: tert-butyl 4-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-6-(dimethylamino)-3-ethyl-1-[(2S)-2-hydroxypropyl]benzimidazol-1-ium-5-carbonyl]piperazine-1-carboxylate
• SMILES: CCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](C[C@H](C)O)c2cc(N(C)C)c(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc21
• InChI: InChI=1S/C30H43ClN10O5/c1-8-40-20-13-18(28(44)38-9-11-39(12-10-38)29(45)46-30(3,4)5)19(37(6)7)14-21(20)41(16-17(2)42)22(40)15-34-27(43)23-25(32)36-26(33)24(31)35-23/h13-14,17,42H,8-12,15-16H2,1-7H3,(H4-,32,33,34,36,43)/p+1/t17-/m0/s1
• InChIKey: HSTXPGZFCGBKMH-KRWDZBQOSA-O
• XLogP: 1.63
• TPSA: 189.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.20
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-6-(dimethylamino)-3-ethyl-1-[(2S)-2-hydroxypropyl]benzimidazol-1-ium-5-carbonyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-6-(dimethylamino)-3-ethyl-1-[(2S)-2-hydroxypropyl]benzimidazol-1-ium-5-carbonyl]piperazine-1-carboxylate (CID 122420316) is tert-butyl 4-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-6-(dimethylamino)-3-ethyl-1-[(2S)-2-hydroxypropyl]benzimidazol-1-ium-5-carbonyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-6-(dimethylamino)-3-ethyl-1-[(2S)-2-hydroxypropyl]benzimidazol-1-ium-5-carbonyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-6-(dimethylamino)-3-ethyl-1-[(2S)-2-hydroxypropyl]benzimidazol-1-ium-5-carbonyl]piperazine-1-carboxylate is CCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](C[C@H](C)O)c2cc(N(C)C)c(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc21.

What is the InChIKey of tert-butyl 4-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-6-(dimethylamino)-3-ethyl-1-[(2S)-2-hydroxypropyl]benzimidazol-1-ium-5-carbonyl]piperazine-1-carboxylate?

The InChIKey is HSTXPGZFCGBKMH-KRWDZBQOSA-O. The full InChI is InChI=1S/C30H43ClN10O5/c1-8-40-20-13-18(28(44)38-9-11-39(12-10-38)29(45)46-30(3,4)5)19(37(6)7)14-21(20)41(16-17(2)42)22(40)15-34-27(43)23-25(32)36-26(33)24(31)35-23/h13-14,17,42H,8-12,15-16H2,1-7H3,(H4-,32,33,34,36,43)/p+1/t17-/m0/s1.

What are the key properties of tert-butyl 4-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-6-(dimethylamino)-3-ethyl-1-[(2S)-2-hydroxypropyl]benzimidazol-1-ium-5-carbonyl]piperazine-1-carboxylate?

tert-butyl 4-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-6-(dimethylamino)-3-ethyl-1-[(2S)-2-hydroxypropyl]benzimidazol-1-ium-5-carbonyl]piperazine-1-carboxylate has a molecular weight of 660.20 g/mol, XLogP of 1.63, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-6-(dimethylamino)-3-ethyl-1-[(2S)-2-hydroxypropyl]benzimidazol-1-ium-5-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 122420316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).