3-amino-N-[[1,3-diethyl-5-[1-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]piperidin-4-yl]benzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide

C30H43N8O5+ — CID 156509550

IUPAC3-amino-N-[[1,3-diethyl-5-[1-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]piperidin-4-yl]benzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide
SMILESCCn1c(CNC(=O)c2nc3cc[nH]c3nc2N)[n+](CC)c2ccc(C3CCN(C[C@H](O)[C@@H](O)[C@H](O)CCO)CC3)cc21
InChIInChI=1S/C30H42N8O5/c1-3-37-21-6-5-19(18-8-12-36(13-9-18)17-24(41)27(42)23(40)10-14-39)15-22(21)38(4-2)25(37)16-33-30(43)26-28(31)35-29-20(34-26)7-11-32-29/h5-7,11,15,18,23-24,27,39-42H,3-4,8-10,12-14,16-17H2,1-2H3,(H3-,31,32,33,34,35,43)/p+1/t23-,24+,27+/m1/s1
InChIKeyMBYHBFDOJNKYEE-DXBVXKBHSA-O
MW595.73 g/mol
LogP0.40
Rot. Bonds12

About 3-amino-N-[[1,3-diethyl-5-[1-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]piperidin-4-yl]benzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide

3-amino-N-[[1,3-diethyl-5-[1-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]piperidin-4-yl]benzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide (PubChem CID 156509550) has the molecular formula C30H43N8O5+ and a molecular weight of 595.73 g/mol. Its IUPAC name is 3-amino-N-[[1,3-diethyl-5-[1-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]piperidin-4-yl]benzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[[1,3-diethyl-5-[1-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]piperidin-4-yl]benzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide
PubChem CID156509550
Molecular FormulaC30H43N8O5+
Molecular Weight595.73 g/mol
Exact Mass595.34
IUPAC Name3-amino-N-[[1,3-diethyl-5-[1-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]piperidin-4-yl]benzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide
SMILESCCn1c(CNC(=O)c2nc3cc[nH]c3nc2N)[n+](CC)c2ccc(C3CCN(C[C@H](O)[C@@H](O)[C@H](O)CCO)CC3)cc21
InChIInChI=1S/C30H42N8O5/c1-3-37-21-6-5-19(18-8-12-36(13-9-18)17-24(41)27(42)23(40)10-14-39)15-22(21)38(4-2)25(37)16-33-30(43)26-28(31)35-29-20(34-26)7-11-32-29/h5-7,11,15,18,23-24,27,39-42H,3-4,8-10,12-14,16-17H2,1-2H3,(H3-,31,32,33,34,35,43)/p+1/t23-,24+,27+/m1/s1
InChIKeyMBYHBFDOJNKYEE-DXBVXKBHSA-O
XLogP0.40
TPSA189.66 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.73
LogP ≤ 50.40
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-amino-N-[[1,3-diethyl-5-[1-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]piperidin-4-yl]benzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[1,3-diethyl-5-[1-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]piperidin-4-yl]benzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[[1,3-diethyl-5-[1-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]piperidin-4-yl]benzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide (CID 156509550) is 3-amino-N-[[1,3-diethyl-5-[1-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]piperidin-4-yl]benzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[[1,3-diethyl-5-[1-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]piperidin-4-yl]benzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[[1,3-diethyl-5-[1-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]piperidin-4-yl]benzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide is CCn1c(CNC(=O)c2nc3cc[nH]c3nc2N)[n+](CC)c2ccc(C3CCN(C[C@H](O)[C@@H](O)[C@H](O)CCO)CC3)cc21.
What is the InChIKey of 3-amino-N-[[1,3-diethyl-5-[1-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]piperidin-4-yl]benzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide?
The InChIKey is MBYHBFDOJNKYEE-DXBVXKBHSA-O. The full InChI is InChI=1S/C30H42N8O5/c1-3-37-21-6-5-19(18-8-12-36(13-9-18)17-24(41)27(42)23(40)10-14-39)15-22(21)38(4-2)25(37)16-33-30(43)26-28(31)35-29-20(34-26)7-11-32-29/h5-7,11,15,18,23-24,27,39-42H,3-4,8-10,12-14,16-17H2,1-2H3,(H3-,31,32,33,34,35,43)/p+1/t23-,24+,27+/m1/s1.
What are the key properties of 3-amino-N-[[1,3-diethyl-5-[1-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]piperidin-4-yl]benzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide?
3-amino-N-[[1,3-diethyl-5-[1-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]piperidin-4-yl]benzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide has a molecular weight of 595.73 g/mol, XLogP of 0.40, 12 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[[1,3-diethyl-5-[1-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]piperidin-4-yl]benzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide is sourced from PubChem (CID 156509550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).