2-[1-[(E)-3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethylhex-4-enoyl]piperidin-4-yl]acetic acid

C23H32N4O4 — CID 10745059

IUPAC2-[1-[(E)-3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethylhex-4-enoyl]piperidin-4-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)NC(/C=C/C)C(C)(C)C(=O)N2CCC(CC(=O)O)CC2)cc1
InChIInChI=1S/C23H32N4O4/c1-4-5-18(26-21(30)17-8-6-16(7-9-17)20(24)25)23(2,3)22(31)27-12-10-15(11-13-27)14-19(28)29/h4-9,15,18H,10-14H2,1-3H3,(H3,24,25)(H,26,30)(H,28,29)/b5-4+
InChIKeyFMQLAOUMABGLDL-SNAWJCMRSA-N
MW428.53 g/mol
LogP2.38
Rot. Bonds8

About 2-[1-[(E)-3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethylhex-4-enoyl]piperidin-4-yl]acetic acid

2-[1-[(E)-3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethylhex-4-enoyl]piperidin-4-yl]acetic acid (PubChem CID 10745059) has the molecular formula C23H32N4O4 and a molecular weight of 428.53 g/mol. Its IUPAC name is 2-[1-[(E)-3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethylhex-4-enoyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(E)-3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethylhex-4-enoyl]piperidin-4-yl]acetic acid
PubChem CID10745059
Molecular FormulaC23H32N4O4
Molecular Weight428.53 g/mol
Exact Mass428.24
IUPAC Name2-[1-[(E)-3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethylhex-4-enoyl]piperidin-4-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)NC(/C=C/C)C(C)(C)C(=O)N2CCC(CC(=O)O)CC2)cc1
InChIInChI=1S/C23H32N4O4/c1-4-5-18(26-21(30)17-8-6-16(7-9-17)20(24)25)23(2,3)22(31)27-12-10-15(11-13-27)14-19(28)29/h4-9,15,18H,10-14H2,1-3H3,(H3,24,25)(H,26,30)(H,28,29)/b5-4+
InChIKeyFMQLAOUMABGLDL-SNAWJCMRSA-N
XLogP2.38
TPSA136.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoyl]piperidin-4-yl]acetic acid
CID 10580443
2-[1-[(3R)-3-[(4-carbamimidoylbenzoyl)amino]-4-methyl-2-phenylpentanoyl]piperidin-4-yl]acetic acid
CID 22941985
methyl 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-3-(3-chlorophenyl)-2,2-dimethylpropanoyl]piperidin-4-yl]acetate
CID 10697113
N-[(2S)-4-amino-1-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-4-carbamimidoylbenzamide
CID 67663041
[amino-[4-[[1-[4-(carboxymethyl)piperidin-1-yl]-2,2-dimethyl-1-oxoheptan-3-yl]carbamoyl]-3-fluorophenyl]methylidene]azanium;2,2,2-trifluoroacetate
CID 11801282
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
2-[1-[2-[(4-carbamimidoylbenzoyl)amino]propanoyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidin-3-yl]oxyacetic acid
CID 22923724
tert-butyl 2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]oxyacetate
CID 10530090
(3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]butanoylamino]-4-oxo-4-pyrrolidin-1-ylbutanoic acid
CID 70058727
2-[1-[(4-carbamimidoylbenzoyl)carbamoyl]piperidin-4-yl]oxyacetic acid
CID 23370026
2-[1-[2-(4-ethylphenyl)-2-methylpropanoyl]piperidin-4-yl]acetic acid
CID 120684662
ethyl 2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propanoyl]piperidin-4-yl]oxyacetate
CID 10811208

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(E)-3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethylhex-4-enoyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[(E)-3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethylhex-4-enoyl]piperidin-4-yl]acetic acid (CID 10745059) is 2-[1-[(E)-3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethylhex-4-enoyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[(E)-3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethylhex-4-enoyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[(E)-3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethylhex-4-enoyl]piperidin-4-yl]acetic acid is [H]/N=C(\N)c1ccc(C(=O)NC(/C=C/C)C(C)(C)C(=O)N2CCC(CC(=O)O)CC2)cc1.
What is the InChIKey of 2-[1-[(E)-3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethylhex-4-enoyl]piperidin-4-yl]acetic acid?
The InChIKey is FMQLAOUMABGLDL-SNAWJCMRSA-N. The full InChI is InChI=1S/C23H32N4O4/c1-4-5-18(26-21(30)17-8-6-16(7-9-17)20(24)25)23(2,3)22(31)27-12-10-15(11-13-27)14-19(28)29/h4-9,15,18H,10-14H2,1-3H3,(H3,24,25)(H,26,30)(H,28,29)/b5-4+.
What are the key properties of 2-[1-[(E)-3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethylhex-4-enoyl]piperidin-4-yl]acetic acid?
2-[1-[(E)-3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethylhex-4-enoyl]piperidin-4-yl]acetic acid has a molecular weight of 428.53 g/mol, XLogP of 2.38, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(E)-3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethylhex-4-enoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 10745059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).