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

C21H30N4O4 — CID 10744439

IUPAC2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethylbutanoyl]piperidin-4-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)NC(C)C(C)(C)C(=O)N2CCC(CC(=O)O)CC2)cc1
InChIInChI=1S/C21H30N4O4/c1-13(24-19(28)16-6-4-15(5-7-16)18(22)23)21(2,3)20(29)25-10-8-14(9-11-25)12-17(26)27/h4-7,13-14H,8-12H2,1-3H3,(H3,22,23)(H,24,28)(H,26,27)
InChIKeyBLZOWNLJBLDRTL-UHFFFAOYSA-N
MW402.50 g/mol
LogP1.83
Rot. Bonds7

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

2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethylbutanoyl]piperidin-4-yl]acetic acid (PubChem CID 10744439) has the molecular formula C21H30N4O4 and a molecular weight of 402.50 g/mol. Its IUPAC name is 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethylbutanoyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethylbutanoyl]piperidin-4-yl]acetic acid
PubChem CID10744439
Molecular FormulaC21H30N4O4
Molecular Weight402.50 g/mol
Exact Mass402.23
IUPAC Name2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethylbutanoyl]piperidin-4-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)NC(C)C(C)(C)C(=O)N2CCC(CC(=O)O)CC2)cc1
InChIInChI=1S/C21H30N4O4/c1-13(24-19(28)16-6-4-15(5-7-16)18(22)23)21(2,3)20(29)25-10-8-14(9-11-25)12-17(26)27/h4-7,13-14H,8-12H2,1-3H3,(H3,22,23)(H,24,28)(H,26,27)
InChIKeyBLZOWNLJBLDRTL-UHFFFAOYSA-N
XLogP1.83
TPSA136.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 51.83
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-dimethylbutanoyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethylbutanoyl]piperidin-4-yl]acetic acid (CID 10744439) is 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethylbutanoyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethylbutanoyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethylbutanoyl]piperidin-4-yl]acetic acid is [H]/N=C(\N)c1ccc(C(=O)NC(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-dimethylbutanoyl]piperidin-4-yl]acetic acid?
The InChIKey is BLZOWNLJBLDRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4/c1-13(24-19(28)16-6-4-15(5-7-16)18(22)23)21(2,3)20(29)25-10-8-14(9-11-25)12-17(26)27/h4-7,13-14H,8-12H2,1-3H3,(H3,22,23)(H,24,28)(H,26,27).
What are the key properties of 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethylbutanoyl]piperidin-4-yl]acetic acid?
2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethylbutanoyl]piperidin-4-yl]acetic acid has a molecular weight of 402.50 g/mol, XLogP of 1.83, 7 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-dimethylbutanoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 10744439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).