3-[[2-(3-carbamimidoylphenyl)-4-[5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-6-yl]oxy]propanoic acid

C30H40N4O5 — CID 23555276

IUPAC3-[[2-(3-carbamimidoylphenyl)-4-[5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-6-yl]oxy]propanoic acid
SMILES[H]/N=C(\N)c1cccc(C2Oc3ccc(OCCC(=O)O)cc3N(CCCCCN3[C@H](C)CCC[C@@H]3C)C2=O)c1
InChIInChI=1S/C30H40N4O5/c1-20-8-6-9-21(2)33(20)15-4-3-5-16-34-25-19-24(38-17-14-27(35)36)12-13-26(25)39-28(30(34)37)22-10-7-11-23(18-22)29(31)32/h7,10-13,18-21,28H,3-6,8-9,14-17H2,1-2H3,(H3,31,32)(H,35,36)/t20-,21+,28?
InChIKeyNQCGLQBPBPCWIL-QOEARLRASA-N
MW536.67 g/mol
LogP4.72
Rot. Bonds12

About 3-[[2-(3-carbamimidoylphenyl)-4-[5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-6-yl]oxy]propanoic acid

3-[[2-(3-carbamimidoylphenyl)-4-[5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-6-yl]oxy]propanoic acid (PubChem CID 23555276) has the molecular formula C30H40N4O5 and a molecular weight of 536.67 g/mol. Its IUPAC name is 3-[[2-(3-carbamimidoylphenyl)-4-[5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-6-yl]oxy]propanoic acid.

Molecular Properties

Compound Name3-[[2-(3-carbamimidoylphenyl)-4-[5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-6-yl]oxy]propanoic acid
PubChem CID23555276
Molecular FormulaC30H40N4O5
Molecular Weight536.67 g/mol
Exact Mass536.30
IUPAC Name3-[[2-(3-carbamimidoylphenyl)-4-[5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-6-yl]oxy]propanoic acid
SMILES[H]/N=C(\N)c1cccc(C2Oc3ccc(OCCC(=O)O)cc3N(CCCCCN3[C@H](C)CCC[C@@H]3C)C2=O)c1
InChIInChI=1S/C30H40N4O5/c1-20-8-6-9-21(2)33(20)15-4-3-5-16-34-25-19-24(38-17-14-27(35)36)12-13-26(25)39-28(30(34)37)22-10-7-11-23(18-22)29(31)32/h7,10-13,18-21,28H,3-6,8-9,14-17H2,1-2H3,(H3,31,32)(H,35,36)/t20-,21+,28?
InChIKeyNQCGLQBPBPCWIL-QOEARLRASA-N
XLogP4.72
TPSA129.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.67
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-[[2-(3-carbamimidoylphenyl)-4-[5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-6-yl]oxy]propanoic acid?
The IUPAC name of 3-[[2-(3-carbamimidoylphenyl)-4-[5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-6-yl]oxy]propanoic acid (CID 23555276) is 3-[[2-(3-carbamimidoylphenyl)-4-[5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-6-yl]oxy]propanoic acid.
What is the SMILES notation for 3-[[2-(3-carbamimidoylphenyl)-4-[5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-6-yl]oxy]propanoic acid?
The canonical SMILES for 3-[[2-(3-carbamimidoylphenyl)-4-[5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-6-yl]oxy]propanoic acid is [H]/N=C(\N)c1cccc(C2Oc3ccc(OCCC(=O)O)cc3N(CCCCCN3[C@H](C)CCC[C@@H]3C)C2=O)c1.
What is the InChIKey of 3-[[2-(3-carbamimidoylphenyl)-4-[5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-6-yl]oxy]propanoic acid?
The InChIKey is NQCGLQBPBPCWIL-QOEARLRASA-N. The full InChI is InChI=1S/C30H40N4O5/c1-20-8-6-9-21(2)33(20)15-4-3-5-16-34-25-19-24(38-17-14-27(35)36)12-13-26(25)39-28(30(34)37)22-10-7-11-23(18-22)29(31)32/h7,10-13,18-21,28H,3-6,8-9,14-17H2,1-2H3,(H3,31,32)(H,35,36)/t20-,21+,28?.
What are the key properties of 3-[[2-(3-carbamimidoylphenyl)-4-[5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-6-yl]oxy]propanoic acid?
3-[[2-(3-carbamimidoylphenyl)-4-[5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-6-yl]oxy]propanoic acid has a molecular weight of 536.67 g/mol, XLogP of 4.72, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-carbamimidoylphenyl)-4-[5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-6-yl]oxy]propanoic acid is sourced from PubChem (CID 23555276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).