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

C25H38N4O4 — CID 10816922

IUPAC2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethyloctanoyl]piperidin-4-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)NC(CCCCC)C(C)(C)C(=O)N2CCC(CC(=O)O)CC2)cc1
InChIInChI=1S/C25H38N4O4/c1-4-5-6-7-20(28-23(32)19-10-8-18(9-11-19)22(26)27)25(2,3)24(33)29-14-12-17(13-15-29)16-21(30)31/h8-11,17,20H,4-7,12-16H2,1-3H3,(H3,26,27)(H,28,32)(H,30,31)
InChIKeyPXEZNMZWHFWNLW-UHFFFAOYSA-N
MW458.60 g/mol
LogP3.39
Rot. Bonds11

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

2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethyloctanoyl]piperidin-4-yl]acetic acid (PubChem CID 10816922) has the molecular formula C25H38N4O4 and a molecular weight of 458.60 g/mol. Its IUPAC name is 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethyloctanoyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethyloctanoyl]piperidin-4-yl]acetic acid
PubChem CID10816922
Molecular FormulaC25H38N4O4
Molecular Weight458.60 g/mol
Exact Mass458.29
IUPAC Name2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethyloctanoyl]piperidin-4-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)NC(CCCCC)C(C)(C)C(=O)N2CCC(CC(=O)O)CC2)cc1
InChIInChI=1S/C25H38N4O4/c1-4-5-6-7-20(28-23(32)19-10-8-18(9-11-19)22(26)27)25(2,3)24(33)29-14-12-17(13-15-29)16-21(30)31/h8-11,17,20H,4-7,12-16H2,1-3H3,(H3,26,27)(H,28,32)(H,30,31)
InChIKeyPXEZNMZWHFWNLW-UHFFFAOYSA-N
XLogP3.39
TPSA136.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-dimethyloctanoyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethyloctanoyl]piperidin-4-yl]acetic acid (CID 10816922) is 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethyloctanoyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethyloctanoyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethyloctanoyl]piperidin-4-yl]acetic acid is [H]/N=C(\N)c1ccc(C(=O)NC(CCCCC)C(C)(C)C(=O)N2CCC(CC(=O)O)CC2)cc1.
What is the InChIKey of 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethyloctanoyl]piperidin-4-yl]acetic acid?
The InChIKey is PXEZNMZWHFWNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O4/c1-4-5-6-7-20(28-23(32)19-10-8-18(9-11-19)22(26)27)25(2,3)24(33)29-14-12-17(13-15-29)16-21(30)31/h8-11,17,20H,4-7,12-16H2,1-3H3,(H3,26,27)(H,28,32)(H,30,31).
What are the key properties of 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethyloctanoyl]piperidin-4-yl]acetic acid?
2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethyloctanoyl]piperidin-4-yl]acetic acid has a molecular weight of 458.60 g/mol, XLogP of 3.39, 11 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-dimethyloctanoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 10816922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).