2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2,5-trimethylhexanoyl]piperidin-4-yl]acetic acid

C24H36N4O4 — CID 10745414

IUPAC2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2,5-trimethylhexanoyl]piperidin-4-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)NC(CC(C)C)C(C)(C)C(=O)N2CCC(CC(=O)O)CC2)cc1
InChIInChI=1S/C24H36N4O4/c1-15(2)13-19(27-22(31)18-7-5-17(6-8-18)21(25)26)24(3,4)23(32)28-11-9-16(10-12-28)14-20(29)30/h5-8,15-16,19H,9-14H2,1-4H3,(H3,25,26)(H,27,31)(H,29,30)
InChIKeyYIJHNENQTDBNGG-UHFFFAOYSA-N
MW444.58 g/mol
LogP2.85
Rot. Bonds9

About 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2,5-trimethylhexanoyl]piperidin-4-yl]acetic acid

2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2,5-trimethylhexanoyl]piperidin-4-yl]acetic acid (PubChem CID 10745414) has the molecular formula C24H36N4O4 and a molecular weight of 444.58 g/mol. Its IUPAC name is 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2,5-trimethylhexanoyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2,5-trimethylhexanoyl]piperidin-4-yl]acetic acid
PubChem CID10745414
Molecular FormulaC24H36N4O4
Molecular Weight444.58 g/mol
Exact Mass444.27
IUPAC Name2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2,5-trimethylhexanoyl]piperidin-4-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)NC(CC(C)C)C(C)(C)C(=O)N2CCC(CC(=O)O)CC2)cc1
InChIInChI=1S/C24H36N4O4/c1-15(2)13-19(27-22(31)18-7-5-17(6-8-18)21(25)26)24(3,4)23(32)28-11-9-16(10-12-28)14-20(29)30/h5-8,15-16,19H,9-14H2,1-4H3,(H3,25,26)(H,27,31)(H,29,30)
InChIKeyYIJHNENQTDBNGG-UHFFFAOYSA-N
XLogP2.85
TPSA136.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 52.85
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2,5-trimethylhexanoyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2,5-trimethylhexanoyl]piperidin-4-yl]acetic acid (CID 10745414) is 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2,5-trimethylhexanoyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2,5-trimethylhexanoyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2,5-trimethylhexanoyl]piperidin-4-yl]acetic acid is [H]/N=C(\N)c1ccc(C(=O)NC(CC(C)C)C(C)(C)C(=O)N2CCC(CC(=O)O)CC2)cc1.
What is the InChIKey of 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2,5-trimethylhexanoyl]piperidin-4-yl]acetic acid?
The InChIKey is YIJHNENQTDBNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O4/c1-15(2)13-19(27-22(31)18-7-5-17(6-8-18)21(25)26)24(3,4)23(32)28-11-9-16(10-12-28)14-20(29)30/h5-8,15-16,19H,9-14H2,1-4H3,(H3,25,26)(H,27,31)(H,29,30).
What are the key properties of 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2,5-trimethylhexanoyl]piperidin-4-yl]acetic acid?
2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2,5-trimethylhexanoyl]piperidin-4-yl]acetic acid has a molecular weight of 444.58 g/mol, XLogP of 2.85, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2,5-trimethylhexanoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 10745414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).