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

C23H34N4O4 — CID 10816353

IUPAC2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2,4-trimethylpentanoyl]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/C23H34N4O4/c1-14(2)19(26-21(30)17-7-5-16(6-8-17)20(24)25)23(3,4)22(31)27-11-9-15(10-12-27)13-18(28)29/h5-8,14-15,19H,9-13H2,1-4H3,(H3,24,25)(H,26,30)(H,28,29)
InChIKeyAQIWTLCCMPNDGQ-UHFFFAOYSA-N
MW430.55 g/mol
LogP2.46
Rot. Bonds8

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

2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2,4-trimethylpentanoyl]piperidin-4-yl]acetic acid (PubChem CID 10816353) has the molecular formula C23H34N4O4 and a molecular weight of 430.55 g/mol. Its IUPAC name is 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2,4-trimethylpentanoyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2,4-trimethylpentanoyl]piperidin-4-yl]acetic acid
PubChem CID10816353
Molecular FormulaC23H34N4O4
Molecular Weight430.55 g/mol
Exact Mass430.26
IUPAC Name2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2,4-trimethylpentanoyl]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/C23H34N4O4/c1-14(2)19(26-21(30)17-7-5-16(6-8-17)20(24)25)23(3,4)22(31)27-11-9-15(10-12-27)13-18(28)29/h5-8,14-15,19H,9-13H2,1-4H3,(H3,24,25)(H,26,30)(H,28,29)
InChIKeyAQIWTLCCMPNDGQ-UHFFFAOYSA-N
XLogP2.46
TPSA136.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 52.46
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]-2,2,4-trimethylpentanoyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2,4-trimethylpentanoyl]piperidin-4-yl]acetic acid (CID 10816353) is 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2,4-trimethylpentanoyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2,4-trimethylpentanoyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2,4-trimethylpentanoyl]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-[3-[(4-carbamimidoylbenzoyl)amino]-2,2,4-trimethylpentanoyl]piperidin-4-yl]acetic acid?
The InChIKey is AQIWTLCCMPNDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O4/c1-14(2)19(26-21(30)17-7-5-16(6-8-17)20(24)25)23(3,4)22(31)27-11-9-15(10-12-27)13-18(28)29/h5-8,14-15,19H,9-13H2,1-4H3,(H3,24,25)(H,26,30)(H,28,29).
What are the key properties of 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2,4-trimethylpentanoyl]piperidin-4-yl]acetic acid?
2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2,4-trimethylpentanoyl]piperidin-4-yl]acetic acid has a molecular weight of 430.55 g/mol, XLogP of 2.46, 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-carbamimidoylbenzoyl)amino]-2,2,4-trimethylpentanoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 10816353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).