tert-butyl 4-[[2-[[(3-amino-5H-pyrrolo[2,3-b]pyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carbonyl]amino]piperidine-1-carboxylate

C30H40N9O4+ — CID 139580915

About tert-butyl 4-[[2-[[(3-amino-5H-pyrrolo[2,3-b]pyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carbonyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[2-[[(3-amino-5H-pyrrolo[2,3-b]pyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 139580915) has the molecular formula C30H40N9O4+ and a molecular weight of 590.71 g/mol. Its IUPAC name is tert-butyl 4-[[2-[[(3-amino-5H-pyrrolo[2,3-b]pyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[2-[[(3-amino-5H-pyrrolo[2,3-b]pyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carbonyl]amino]piperidine-1-carboxylate
• PubChem CID: 139580915
• Molecular Formula: C30H40N9O4+
• Molecular Weight: 590.71 g/mol
• Exact Mass: 590.32
• IUPAC Name: tert-butyl 4-[[2-[[(3-amino-5H-pyrrolo[2,3-b]pyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carbonyl]amino]piperidine-1-carboxylate
• SMILES: CCn1c(CNC(=O)c2nc3cc[nH]c3nc2N)[n+](CC)c2ccc(C(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)cc21
• InChI: InChI=1S/C30H39N9O4/c1-6-38-21-9-8-18(27(40)34-19-11-14-37(15-12-19)29(42)43-30(3,4)5)16-22(21)39(7-2)23(38)17-33-28(41)24-25(31)36-26-20(35-24)10-13-32-26/h8-10,13,16,19H,6-7,11-12,14-15,17H2,1-5H3,(H4-,31,32,33,34,35,36,40,41)/p+1
• InChIKey: CCLHPUMPIHMOQH-UHFFFAOYSA-O
• XLogP: 2.88
• TPSA: 164.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.71
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-amino-5H-pyrrolo[2,3-b]pyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carbonyl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[2-[[(3-amino-5H-pyrrolo[2,3-b]pyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carbonyl]amino]piperidine-1-carboxylate (CID 139580915) is tert-butyl 4-[[2-[[(3-amino-5H-pyrrolo[2,3-b]pyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carbonyl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[2-[[(3-amino-5H-pyrrolo[2,3-b]pyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carbonyl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[2-[[(3-amino-5H-pyrrolo[2,3-b]pyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carbonyl]amino]piperidine-1-carboxylate is CCn1c(CNC(=O)c2nc3cc[nH]c3nc2N)[n+](CC)c2ccc(C(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)cc21.

What is the InChIKey of tert-butyl 4-[[2-[[(3-amino-5H-pyrrolo[2,3-b]pyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carbonyl]amino]piperidine-1-carboxylate?

The InChIKey is CCLHPUMPIHMOQH-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H39N9O4/c1-6-38-21-9-8-18(27(40)34-19-11-14-37(15-12-19)29(42)43-30(3,4)5)16-22(21)39(7-2)23(38)17-33-28(41)24-25(31)36-26-20(35-24)10-13-32-26/h8-10,13,16,19H,6-7,11-12,14-15,17H2,1-5H3,(H4-,31,32,33,34,35,36,40,41)/p+1.

What are the key properties of tert-butyl 4-[[2-[[(3-amino-5H-pyrrolo[2,3-b]pyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carbonyl]amino]piperidine-1-carboxylate?

tert-butyl 4-[[2-[[(3-amino-5H-pyrrolo[2,3-b]pyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 590.71 g/mol, XLogP of 2.88, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[2-[[(3-amino-5H-pyrrolo[2,3-b]pyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 139580915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).