2-[1-[3-[[4-[amino-(4-hydroxypiperidin-1-ium-1-ylidene)methyl]-2-fluorobenzoyl]amino]-2,2-dimethylpentanoyl]piperidin-4-yl]acetic acid

C27H40FN4O5+ — CID 10794092

IUPAC2-[1-[3-[[4-[amino-(4-hydroxypiperidin-1-ium-1-ylidene)methyl]-2-fluorobenzoyl]amino]-2,2-dimethylpentanoyl]piperidin-4-yl]acetic acid
SMILESCCC(NC(=O)c1ccc(C(N)=[N+]2CCC(O)CC2)cc1F)C(C)(C)C(=O)N1CCC(CC(=O)O)CC1
InChIInChI=1S/C27H39FN4O5/c1-4-22(27(2,3)26(37)32-11-7-17(8-12-32)15-23(34)35)30-25(36)20-6-5-18(16-21(20)28)24(29)31-13-9-19(33)10-14-31/h5-6,16-17,19,22,29,33H,4,7-15H2,1-3H3,(H2,30,34,35,36)/p+1
InChIKeyQPEPKJAVKGKEOX-UHFFFAOYSA-O
MW519.64 g/mol
LogP1.95
Rot. Bonds8

About 2-[1-[3-[[4-[amino-(4-hydroxypiperidin-1-ium-1-ylidene)methyl]-2-fluorobenzoyl]amino]-2,2-dimethylpentanoyl]piperidin-4-yl]acetic acid

2-[1-[3-[[4-[amino-(4-hydroxypiperidin-1-ium-1-ylidene)methyl]-2-fluorobenzoyl]amino]-2,2-dimethylpentanoyl]piperidin-4-yl]acetic acid (PubChem CID 10794092) has the molecular formula C27H40FN4O5+ and a molecular weight of 519.64 g/mol. Its IUPAC name is 2-[1-[3-[[4-[amino-(4-hydroxypiperidin-1-ium-1-ylidene)methyl]-2-fluorobenzoyl]amino]-2,2-dimethylpentanoyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[3-[[4-[amino-(4-hydroxypiperidin-1-ium-1-ylidene)methyl]-2-fluorobenzoyl]amino]-2,2-dimethylpentanoyl]piperidin-4-yl]acetic acid
PubChem CID10794092
Molecular FormulaC27H40FN4O5+
Molecular Weight519.64 g/mol
Exact Mass519.30
IUPAC Name2-[1-[3-[[4-[amino-(4-hydroxypiperidin-1-ium-1-ylidene)methyl]-2-fluorobenzoyl]amino]-2,2-dimethylpentanoyl]piperidin-4-yl]acetic acid
SMILESCCC(NC(=O)c1ccc(C(N)=[N+]2CCC(O)CC2)cc1F)C(C)(C)C(=O)N1CCC(CC(=O)O)CC1
InChIInChI=1S/C27H39FN4O5/c1-4-22(27(2,3)26(37)32-11-7-17(8-12-32)15-23(34)35)30-25(36)20-6-5-18(16-21(20)28)24(29)31-13-9-19(33)10-14-31/h5-6,16-17,19,22,29,33H,4,7-15H2,1-3H3,(H2,30,34,35,36)/p+1
InChIKeyQPEPKJAVKGKEOX-UHFFFAOYSA-O
XLogP1.95
TPSA135.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.64
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[[4-[amino-(4-hydroxypiperidin-1-ium-1-ylidene)methyl]-2-fluorobenzoyl]amino]-2,2-dimethylpentanoyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[3-[[4-[amino-(4-hydroxypiperidin-1-ium-1-ylidene)methyl]-2-fluorobenzoyl]amino]-2,2-dimethylpentanoyl]piperidin-4-yl]acetic acid (CID 10794092) is 2-[1-[3-[[4-[amino-(4-hydroxypiperidin-1-ium-1-ylidene)methyl]-2-fluorobenzoyl]amino]-2,2-dimethylpentanoyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[3-[[4-[amino-(4-hydroxypiperidin-1-ium-1-ylidene)methyl]-2-fluorobenzoyl]amino]-2,2-dimethylpentanoyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[3-[[4-[amino-(4-hydroxypiperidin-1-ium-1-ylidene)methyl]-2-fluorobenzoyl]amino]-2,2-dimethylpentanoyl]piperidin-4-yl]acetic acid is CCC(NC(=O)c1ccc(C(N)=[N+]2CCC(O)CC2)cc1F)C(C)(C)C(=O)N1CCC(CC(=O)O)CC1.
What is the InChIKey of 2-[1-[3-[[4-[amino-(4-hydroxypiperidin-1-ium-1-ylidene)methyl]-2-fluorobenzoyl]amino]-2,2-dimethylpentanoyl]piperidin-4-yl]acetic acid?
The InChIKey is QPEPKJAVKGKEOX-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H39FN4O5/c1-4-22(27(2,3)26(37)32-11-7-17(8-12-32)15-23(34)35)30-25(36)20-6-5-18(16-21(20)28)24(29)31-13-9-19(33)10-14-31/h5-6,16-17,19,22,29,33H,4,7-15H2,1-3H3,(H2,30,34,35,36)/p+1.
What are the key properties of 2-[1-[3-[[4-[amino-(4-hydroxypiperidin-1-ium-1-ylidene)methyl]-2-fluorobenzoyl]amino]-2,2-dimethylpentanoyl]piperidin-4-yl]acetic acid?
2-[1-[3-[[4-[amino-(4-hydroxypiperidin-1-ium-1-ylidene)methyl]-2-fluorobenzoyl]amino]-2,2-dimethylpentanoyl]piperidin-4-yl]acetic acid has a molecular weight of 519.64 g/mol, XLogP of 1.95, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-[[4-[amino-(4-hydroxypiperidin-1-ium-1-ylidene)methyl]-2-fluorobenzoyl]amino]-2,2-dimethylpentanoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 10794092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).