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

C26H31ClN4O4 — CID 10603811

IUPAC2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-3-(4-chlorophenyl)-2,2-dimethylpropanoyl]piperidin-4-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)NC(c2ccc(Cl)cc2)C(C)(C)C(=O)N2CCC(CC(=O)O)CC2)cc1
InChIInChI=1S/C26H31ClN4O4/c1-26(2,25(35)31-13-11-16(12-14-31)15-21(32)33)22(17-7-9-20(27)10-8-17)30-24(34)19-5-3-18(4-6-19)23(28)29/h3-10,16,22H,11-15H2,1-2H3,(H3,28,29)(H,30,34)(H,32,33)
InChIKeyHUMPJFSRIUWZKQ-UHFFFAOYSA-N
MW499.01 g/mol
LogP3.83
Rot. Bonds8

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

2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-3-(4-chlorophenyl)-2,2-dimethylpropanoyl]piperidin-4-yl]acetic acid (PubChem CID 10603811) has the molecular formula C26H31ClN4O4 and a molecular weight of 499.01 g/mol. Its IUPAC name is 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-3-(4-chlorophenyl)-2,2-dimethylpropanoyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-3-(4-chlorophenyl)-2,2-dimethylpropanoyl]piperidin-4-yl]acetic acid
PubChem CID10603811
Molecular FormulaC26H31ClN4O4
Molecular Weight499.01 g/mol
Exact Mass498.20
IUPAC Name2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-3-(4-chlorophenyl)-2,2-dimethylpropanoyl]piperidin-4-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)NC(c2ccc(Cl)cc2)C(C)(C)C(=O)N2CCC(CC(=O)O)CC2)cc1
InChIInChI=1S/C26H31ClN4O4/c1-26(2,25(35)31-13-11-16(12-14-31)15-21(32)33)22(17-7-9-20(27)10-8-17)30-24(34)19-5-3-18(4-6-19)23(28)29/h3-10,16,22H,11-15H2,1-2H3,(H3,28,29)(H,30,34)(H,32,33)
InChIKeyHUMPJFSRIUWZKQ-UHFFFAOYSA-N
XLogP3.83
TPSA136.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.01
LogP ≤ 53.83
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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Related Compounds

N-4-amidinobenzoyl-beta-phenyl-alpha,alpha-dimethyl-beta-alanyl-4-piperidineacetic acid
CID 9825696
{1-[3-(4-Carbamimidoyl-2-fluoro-benzoylamino)-2,2-dimethyl-butyryl]-piperidin-4-yl}-acetic acid
CID 10530357
N-(N-4-amidinobenzoyl-beta-m-chlorophenyl-alpha,alpha-dimethyl-beta-alanyl)-4-piperidineacetic acid
CID 10555762
(1-{3-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-2,2-dimethyl-3-phenyl-propionyl}-piperidin-4-yl)-acetic acid
CID 10579340
{1-[3-(4-Carbamimidoyl-benzoylamino)-2,2-dimethyl-hexanoyl]-piperidin-4-yl}-acetic acid
CID 10626357
{1-[3-(4-Carbamimidoyl-benzoylamino)-2,2-dimethyl-5-phenyl-pentanoyl]-piperidin-4-yl}-acetic acid
CID 10675175
{1-[3-(4-Carbamimidoyl-benzoylamino)-2,2-dimethyl-butyryl]-piperidin-4-yl}-acetic acid
CID 10744439
N-(N-4-amidinobenzoyl-beta-n-butyl-alpha,alpha-dimethyl-beta-alanyl)-4-piperidineacetic acid
CID 10745412
{1-[3-(4-Carbamimidoyl-benzoylamino)-2,2,5-trimethyl-hexanoyl]-piperidin-4-yl}-acetic acid
CID 10745414
{1-[3-(4-Carbamimidoyl-benzoylamino)-2,2,4-trimethyl-pentanoyl]-piperidin-4-yl}-acetic acid
CID 10816353
{1-[3-(4-Carbamimidoyl-benzoylamino)-2,2-dimethyl-octanoyl]-piperidin-4-yl}-acetic acid
CID 10816922
{1-[3-(4-Carbamimidoyl-benzoylamino)-2,2-dimethyl-pentanoyl]-piperidin-4-yl}-acetic acid
CID 10839940

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-3-(4-chlorophenyl)-2,2-dimethylpropanoyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-3-(4-chlorophenyl)-2,2-dimethylpropanoyl]piperidin-4-yl]acetic acid (CID 10603811) is 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-3-(4-chlorophenyl)-2,2-dimethylpropanoyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-3-(4-chlorophenyl)-2,2-dimethylpropanoyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-3-(4-chlorophenyl)-2,2-dimethylpropanoyl]piperidin-4-yl]acetic acid is [H]/N=C(\N)c1ccc(C(=O)NC(c2ccc(Cl)cc2)C(C)(C)C(=O)N2CCC(CC(=O)O)CC2)cc1.
What is the InChIKey of 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-3-(4-chlorophenyl)-2,2-dimethylpropanoyl]piperidin-4-yl]acetic acid?
The InChIKey is HUMPJFSRIUWZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O4/c1-26(2,25(35)31-13-11-16(12-14-31)15-21(32)33)22(17-7-9-20(27)10-8-17)30-24(34)19-5-3-18(4-6-19)23(28)29/h3-10,16,22H,11-15H2,1-2H3,(H3,28,29)(H,30,34)(H,32,33).
What are the key properties of 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-3-(4-chlorophenyl)-2,2-dimethylpropanoyl]piperidin-4-yl]acetic acid?
2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-3-(4-chlorophenyl)-2,2-dimethylpropanoyl]piperidin-4-yl]acetic acid has a molecular weight of 499.01 g/mol, XLogP of 3.83, 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]-3-(4-chlorophenyl)-2,2-dimethylpropanoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 10603811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).