(2S)-2-[[6-(6-carbamimidoyl-1H-benzimidazol-2-yl)pyridine-3-carbonyl]amino]-3-hydroxybutanoic acid

C18H18N6O4 — CID 70255179

IUPAC(2S)-2-[[6-(6-carbamimidoyl-1H-benzimidazol-2-yl)pyridine-3-carbonyl]amino]-3-hydroxybutanoic acid
SMILES[H]/N=C(\N)c1ccc2nc(-c3ccc(C(=O)N[C@H](C(=O)O)C(C)O)cn3)[nH]c2c1
InChIInChI=1S/C18H18N6O4/c1-8(25)14(18(27)28)24-17(26)10-3-5-12(21-7-10)16-22-11-4-2-9(15(19)20)6-13(11)23-16/h2-8,14,25H,1H3,(H3,19,20)(H,22,23)(H,24,26)(H,27,28)/t8?,14-/m0/s1
InChIKeyKZIXDCXOTONCDK-OMXDBJJSSA-N
MW382.38 g/mol
LogP0.47
Rot. Bonds6

About (2S)-2-[[6-(6-carbamimidoyl-1H-benzimidazol-2-yl)pyridine-3-carbonyl]amino]-3-hydroxybutanoic acid

(2S)-2-[[6-(6-carbamimidoyl-1H-benzimidazol-2-yl)pyridine-3-carbonyl]amino]-3-hydroxybutanoic acid (PubChem CID 70255179) has the molecular formula C18H18N6O4 and a molecular weight of 382.38 g/mol. Its IUPAC name is (2S)-2-[[6-(6-carbamimidoyl-1H-benzimidazol-2-yl)pyridine-3-carbonyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[6-(6-carbamimidoyl-1H-benzimidazol-2-yl)pyridine-3-carbonyl]amino]-3-hydroxybutanoic acid
PubChem CID70255179
Molecular FormulaC18H18N6O4
Molecular Weight382.38 g/mol
Exact Mass382.14
IUPAC Name(2S)-2-[[6-(6-carbamimidoyl-1H-benzimidazol-2-yl)pyridine-3-carbonyl]amino]-3-hydroxybutanoic acid
SMILES[H]/N=C(\N)c1ccc2nc(-c3ccc(C(=O)N[C@H](C(=O)O)C(C)O)cn3)[nH]c2c1
InChIInChI=1S/C18H18N6O4/c1-8(25)14(18(27)28)24-17(26)10-3-5-12(21-7-10)16-22-11-4-2-9(15(19)20)6-13(11)23-16/h2-8,14,25H,1H3,(H3,19,20)(H,22,23)(H,24,26)(H,27,28)/t8?,14-/m0/s1
InChIKeyKZIXDCXOTONCDK-OMXDBJJSSA-N
XLogP0.47
TPSA178.07 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.38
LogP ≤ 50.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-(6-carbamimidoyl-1H-benzimidazol-2-yl)pyridine-3-carbonyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[[6-(6-carbamimidoyl-1H-benzimidazol-2-yl)pyridine-3-carbonyl]amino]-3-hydroxybutanoic acid (CID 70255179) is (2S)-2-[[6-(6-carbamimidoyl-1H-benzimidazol-2-yl)pyridine-3-carbonyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-[[6-(6-carbamimidoyl-1H-benzimidazol-2-yl)pyridine-3-carbonyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[[6-(6-carbamimidoyl-1H-benzimidazol-2-yl)pyridine-3-carbonyl]amino]-3-hydroxybutanoic acid is [H]/N=C(\N)c1ccc2nc(-c3ccc(C(=O)N[C@H](C(=O)O)C(C)O)cn3)[nH]c2c1.
What is the InChIKey of (2S)-2-[[6-(6-carbamimidoyl-1H-benzimidazol-2-yl)pyridine-3-carbonyl]amino]-3-hydroxybutanoic acid?
The InChIKey is KZIXDCXOTONCDK-OMXDBJJSSA-N. The full InChI is InChI=1S/C18H18N6O4/c1-8(25)14(18(27)28)24-17(26)10-3-5-12(21-7-10)16-22-11-4-2-9(15(19)20)6-13(11)23-16/h2-8,14,25H,1H3,(H3,19,20)(H,22,23)(H,24,26)(H,27,28)/t8?,14-/m0/s1.
What are the key properties of (2S)-2-[[6-(6-carbamimidoyl-1H-benzimidazol-2-yl)pyridine-3-carbonyl]amino]-3-hydroxybutanoic acid?
(2S)-2-[[6-(6-carbamimidoyl-1H-benzimidazol-2-yl)pyridine-3-carbonyl]amino]-3-hydroxybutanoic acid has a molecular weight of 382.38 g/mol, XLogP of 0.47, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-(6-carbamimidoyl-1H-benzimidazol-2-yl)pyridine-3-carbonyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 70255179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).