2-[1-[3-[(4-carbamimidoylbenzoyl)-methylamino]-2,2-dimethyl-3-phenylpropanoyl]piperidin-4-yl]acetic acid

C27H34N4O4 — CID 10579340

IUPAC2-[1-[3-[(4-carbamimidoylbenzoyl)-methylamino]-2,2-dimethyl-3-phenylpropanoyl]piperidin-4-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)N(C)C(c2ccccc2)C(C)(C)C(=O)N2CCC(CC(=O)O)CC2)cc1
InChIInChI=1S/C27H34N4O4/c1-27(2,26(35)31-15-13-18(14-16-31)17-22(32)33)23(19-7-5-4-6-8-19)30(3)25(34)21-11-9-20(10-12-21)24(28)29/h4-12,18,23H,13-17H2,1-3H3,(H3,28,29)(H,32,33)
InChIKeyZXXPILHXEAASMZ-UHFFFAOYSA-N
MW478.59 g/mol
LogP3.52
Rot. Bonds8

About 2-[1-[3-[(4-carbamimidoylbenzoyl)-methylamino]-2,2-dimethyl-3-phenylpropanoyl]piperidin-4-yl]acetic acid

2-[1-[3-[(4-carbamimidoylbenzoyl)-methylamino]-2,2-dimethyl-3-phenylpropanoyl]piperidin-4-yl]acetic acid (PubChem CID 10579340) has the molecular formula C27H34N4O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is 2-[1-[3-[(4-carbamimidoylbenzoyl)-methylamino]-2,2-dimethyl-3-phenylpropanoyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[3-[(4-carbamimidoylbenzoyl)-methylamino]-2,2-dimethyl-3-phenylpropanoyl]piperidin-4-yl]acetic acid
PubChem CID10579340
Molecular FormulaC27H34N4O4
Molecular Weight478.59 g/mol
Exact Mass478.26
IUPAC Name2-[1-[3-[(4-carbamimidoylbenzoyl)-methylamino]-2,2-dimethyl-3-phenylpropanoyl]piperidin-4-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)N(C)C(c2ccccc2)C(C)(C)C(=O)N2CCC(CC(=O)O)CC2)cc1
InChIInChI=1S/C27H34N4O4/c1-27(2,26(35)31-15-13-18(14-16-31)17-22(32)33)23(19-7-5-4-6-8-19)30(3)25(34)21-11-9-20(10-12-21)24(28)29/h4-12,18,23H,13-17H2,1-3H3,(H3,28,29)(H,32,33)
InChIKeyZXXPILHXEAASMZ-UHFFFAOYSA-N
XLogP3.52
TPSA127.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 53.52
H-Bond Donors ≤ 53
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)-methylamino]-2,2-dimethyl-3-phenylpropanoyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[3-[(4-carbamimidoylbenzoyl)-methylamino]-2,2-dimethyl-3-phenylpropanoyl]piperidin-4-yl]acetic acid (CID 10579340) is 2-[1-[3-[(4-carbamimidoylbenzoyl)-methylamino]-2,2-dimethyl-3-phenylpropanoyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[3-[(4-carbamimidoylbenzoyl)-methylamino]-2,2-dimethyl-3-phenylpropanoyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[3-[(4-carbamimidoylbenzoyl)-methylamino]-2,2-dimethyl-3-phenylpropanoyl]piperidin-4-yl]acetic acid is [H]/N=C(\N)c1ccc(C(=O)N(C)C(c2ccccc2)C(C)(C)C(=O)N2CCC(CC(=O)O)CC2)cc1.
What is the InChIKey of 2-[1-[3-[(4-carbamimidoylbenzoyl)-methylamino]-2,2-dimethyl-3-phenylpropanoyl]piperidin-4-yl]acetic acid?
The InChIKey is ZXXPILHXEAASMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O4/c1-27(2,26(35)31-15-13-18(14-16-31)17-22(32)33)23(19-7-5-4-6-8-19)30(3)25(34)21-11-9-20(10-12-21)24(28)29/h4-12,18,23H,13-17H2,1-3H3,(H3,28,29)(H,32,33).
What are the key properties of 2-[1-[3-[(4-carbamimidoylbenzoyl)-methylamino]-2,2-dimethyl-3-phenylpropanoyl]piperidin-4-yl]acetic acid?
2-[1-[3-[(4-carbamimidoylbenzoyl)-methylamino]-2,2-dimethyl-3-phenylpropanoyl]piperidin-4-yl]acetic acid has a molecular weight of 478.59 g/mol, XLogP of 3.52, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-[(4-carbamimidoylbenzoyl)-methylamino]-2,2-dimethyl-3-phenylpropanoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 10579340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).