(3R)-4-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoic acid

C25H29N5O7 — CID 10951324

IUPAC(3R)-4-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoic acid
SMILES[H]/N=C(\N)c1ccc(CC(=O)C(=O)O)c(OC[C@@H](CC(=O)O)NC(=O)C2CCN(c3ccncc3)CC2)c1
InChIInChI=1S/C25H29N5O7/c26-23(27)17-2-1-16(11-20(31)25(35)36)21(12-17)37-14-18(13-22(32)33)29-24(34)15-5-9-30(10-6-15)19-3-7-28-8-4-19/h1-4,7-8,12,15,18H,5-6,9-11,13-14H2,(H3,26,27)(H,29,34)(H,32,33)(H,35,36)/t18-/m1/s1
InChIKeyBXHBWDXLNJGOCW-GOSISDBHSA-N
MW511.54 g/mol
LogP0.82
Rot. Bonds12

About (3R)-4-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoic acid

(3R)-4-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoic acid (PubChem CID 10951324) has the molecular formula C25H29N5O7 and a molecular weight of 511.54 g/mol. Its IUPAC name is (3R)-4-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(3R)-4-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoic acid
PubChem CID10951324
Molecular FormulaC25H29N5O7
Molecular Weight511.54 g/mol
Exact Mass511.21
IUPAC Name(3R)-4-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoic acid
SMILES[H]/N=C(\N)c1ccc(CC(=O)C(=O)O)c(OC[C@@H](CC(=O)O)NC(=O)C2CCN(c3ccncc3)CC2)c1
InChIInChI=1S/C25H29N5O7/c26-23(27)17-2-1-16(11-20(31)25(35)36)21(12-17)37-14-18(13-22(32)33)29-24(34)15-5-9-30(10-6-15)19-3-7-28-8-4-19/h1-4,7-8,12,15,18H,5-6,9-11,13-14H2,(H3,26,27)(H,29,34)(H,32,33)(H,35,36)/t18-/m1/s1
InChIKeyBXHBWDXLNJGOCW-GOSISDBHSA-N
XLogP0.82
TPSA196.00 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.54
LogP ≤ 50.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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 (3R)-4-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoic acid?
The IUPAC name of (3R)-4-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoic acid (CID 10951324) is (3R)-4-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoic acid.
What is the SMILES notation for (3R)-4-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoic acid?
The canonical SMILES for (3R)-4-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoic acid is [H]/N=C(\N)c1ccc(CC(=O)C(=O)O)c(OC[C@@H](CC(=O)O)NC(=O)C2CCN(c3ccncc3)CC2)c1.
What is the InChIKey of (3R)-4-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoic acid?
The InChIKey is BXHBWDXLNJGOCW-GOSISDBHSA-N. The full InChI is InChI=1S/C25H29N5O7/c26-23(27)17-2-1-16(11-20(31)25(35)36)21(12-17)37-14-18(13-22(32)33)29-24(34)15-5-9-30(10-6-15)19-3-7-28-8-4-19/h1-4,7-8,12,15,18H,5-6,9-11,13-14H2,(H3,26,27)(H,29,34)(H,32,33)(H,35,36)/t18-/m1/s1.
What are the key properties of (3R)-4-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoic acid?
(3R)-4-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoic acid has a molecular weight of 511.54 g/mol, XLogP of 0.82, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoic acid is sourced from PubChem (CID 10951324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).