2-[4-[[[N-[5-amino-6-chloro-3-(methylamino)pyrazine-2-carbonyl]-N'-methylcarbamimidoyl]amino]methyl]-4-(2-phenylethyl)piperidin-1-yl]acetic acid

C24H33ClN8O3 — CID 130284046

IUPAC2-[4-[[[N-[5-amino-6-chloro-3-(methylamino)pyrazine-2-carbonyl]-N'-methylcarbamimidoyl]amino]methyl]-4-(2-phenylethyl)piperidin-1-yl]acetic acid
SMILESC/N=C(\NCC1(CCc2ccccc2)CCN(CC(=O)O)CC1)NC(=O)c1nc(Cl)c(N)nc1NC
InChIInChI=1S/C24H33ClN8O3/c1-27-21-18(30-19(25)20(26)31-21)22(36)32-23(28-2)29-15-24(9-8-16-6-4-3-5-7-16)10-12-33(13-11-24)14-17(34)35/h3-7H,8-15H2,1-2H3,(H,34,35)(H3,26,27,31)(H2,28,29,32,36)
InChIKeySPRAGXPXXVBKRW-UHFFFAOYSA-N
MW517.03 g/mol
LogP1.86
Rot. Bonds9

About 2-[4-[[[N-[5-amino-6-chloro-3-(methylamino)pyrazine-2-carbonyl]-N'-methylcarbamimidoyl]amino]methyl]-4-(2-phenylethyl)piperidin-1-yl]acetic acid

2-[4-[[[N-[5-amino-6-chloro-3-(methylamino)pyrazine-2-carbonyl]-N'-methylcarbamimidoyl]amino]methyl]-4-(2-phenylethyl)piperidin-1-yl]acetic acid (PubChem CID 130284046) has the molecular formula C24H33ClN8O3 and a molecular weight of 517.03 g/mol. Its IUPAC name is 2-[4-[[[N-[5-amino-6-chloro-3-(methylamino)pyrazine-2-carbonyl]-N'-methylcarbamimidoyl]amino]methyl]-4-(2-phenylethyl)piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[[N-[5-amino-6-chloro-3-(methylamino)pyrazine-2-carbonyl]-N'-methylcarbamimidoyl]amino]methyl]-4-(2-phenylethyl)piperidin-1-yl]acetic acid
PubChem CID130284046
Molecular FormulaC24H33ClN8O3
Molecular Weight517.03 g/mol
Exact Mass516.24
IUPAC Name2-[4-[[[N-[5-amino-6-chloro-3-(methylamino)pyrazine-2-carbonyl]-N'-methylcarbamimidoyl]amino]methyl]-4-(2-phenylethyl)piperidin-1-yl]acetic acid
SMILESC/N=C(\NCC1(CCc2ccccc2)CCN(CC(=O)O)CC1)NC(=O)c1nc(Cl)c(N)nc1NC
InChIInChI=1S/C24H33ClN8O3/c1-27-21-18(30-19(25)20(26)31-21)22(36)32-23(28-2)29-15-24(9-8-16-6-4-3-5-7-16)10-12-33(13-11-24)14-17(34)35/h3-7H,8-15H2,1-2H3,(H,34,35)(H3,26,27,31)(H2,28,29,32,36)
InChIKeySPRAGXPXXVBKRW-UHFFFAOYSA-N
XLogP1.86
TPSA157.86 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.03
LogP ≤ 51.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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 2-[4-[[[N-[5-amino-6-chloro-3-(methylamino)pyrazine-2-carbonyl]-N'-methylcarbamimidoyl]amino]methyl]-4-(2-phenylethyl)piperidin-1-yl]acetic acid?
The IUPAC name of 2-[4-[[[N-[5-amino-6-chloro-3-(methylamino)pyrazine-2-carbonyl]-N'-methylcarbamimidoyl]amino]methyl]-4-(2-phenylethyl)piperidin-1-yl]acetic acid (CID 130284046) is 2-[4-[[[N-[5-amino-6-chloro-3-(methylamino)pyrazine-2-carbonyl]-N'-methylcarbamimidoyl]amino]methyl]-4-(2-phenylethyl)piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[[N-[5-amino-6-chloro-3-(methylamino)pyrazine-2-carbonyl]-N'-methylcarbamimidoyl]amino]methyl]-4-(2-phenylethyl)piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[[N-[5-amino-6-chloro-3-(methylamino)pyrazine-2-carbonyl]-N'-methylcarbamimidoyl]amino]methyl]-4-(2-phenylethyl)piperidin-1-yl]acetic acid is C/N=C(\NCC1(CCc2ccccc2)CCN(CC(=O)O)CC1)NC(=O)c1nc(Cl)c(N)nc1NC.
What is the InChIKey of 2-[4-[[[N-[5-amino-6-chloro-3-(methylamino)pyrazine-2-carbonyl]-N'-methylcarbamimidoyl]amino]methyl]-4-(2-phenylethyl)piperidin-1-yl]acetic acid?
The InChIKey is SPRAGXPXXVBKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClN8O3/c1-27-21-18(30-19(25)20(26)31-21)22(36)32-23(28-2)29-15-24(9-8-16-6-4-3-5-7-16)10-12-33(13-11-24)14-17(34)35/h3-7H,8-15H2,1-2H3,(H,34,35)(H3,26,27,31)(H2,28,29,32,36).
What are the key properties of 2-[4-[[[N-[5-amino-6-chloro-3-(methylamino)pyrazine-2-carbonyl]-N'-methylcarbamimidoyl]amino]methyl]-4-(2-phenylethyl)piperidin-1-yl]acetic acid?
2-[4-[[[N-[5-amino-6-chloro-3-(methylamino)pyrazine-2-carbonyl]-N'-methylcarbamimidoyl]amino]methyl]-4-(2-phenylethyl)piperidin-1-yl]acetic acid has a molecular weight of 517.03 g/mol, XLogP of 1.86, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[N-[5-amino-6-chloro-3-(methylamino)pyrazine-2-carbonyl]-N'-methylcarbamimidoyl]amino]methyl]-4-(2-phenylethyl)piperidin-1-yl]acetic acid is sourced from PubChem (CID 130284046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).