3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-3-(4-methoxyphenyl)pentanoic acid

C26H32N4O5 — CID 70120318

IUPAC3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-3-(4-methoxyphenyl)pentanoic acid
SMILES[H]/N=C(\N)c1ccc(N2CCCC(CC(=O)NC(CC)(CC(=O)O)c3ccc(OC)cc3)C2=O)cc1
InChIInChI=1S/C26H32N4O5/c1-3-26(16-23(32)33,19-8-12-21(35-2)13-9-19)29-22(31)15-18-5-4-14-30(25(18)34)20-10-6-17(7-11-20)24(27)28/h6-13,18H,3-5,14-16H2,1-2H3,(H3,27,28)(H,29,31)(H,32,33)
InChIKeyURVJPCWTOXLZOH-UHFFFAOYSA-N
MW480.57 g/mol
LogP3.01
Rot. Bonds10

About 3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-3-(4-methoxyphenyl)pentanoic acid

3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-3-(4-methoxyphenyl)pentanoic acid (PubChem CID 70120318) has the molecular formula C26H32N4O5 and a molecular weight of 480.57 g/mol. Its IUPAC name is 3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-3-(4-methoxyphenyl)pentanoic acid.

Molecular Properties

Compound Name3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-3-(4-methoxyphenyl)pentanoic acid
PubChem CID70120318
Molecular FormulaC26H32N4O5
Molecular Weight480.57 g/mol
Exact Mass480.24
IUPAC Name3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-3-(4-methoxyphenyl)pentanoic acid
SMILES[H]/N=C(\N)c1ccc(N2CCCC(CC(=O)NC(CC)(CC(=O)O)c3ccc(OC)cc3)C2=O)cc1
InChIInChI=1S/C26H32N4O5/c1-3-26(16-23(32)33,19-8-12-21(35-2)13-9-19)29-22(31)15-18-5-4-14-30(25(18)34)20-10-6-17(7-11-20)24(27)28/h6-13,18H,3-5,14-16H2,1-2H3,(H3,27,28)(H,29,31)(H,32,33)
InChIKeyURVJPCWTOXLZOH-UHFFFAOYSA-N
XLogP3.01
TPSA145.81 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-3-(4-methoxyphenyl)propanoic acid
CID 70279078
2-[[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]methyl]butanoic acid
CID 70278762
ethyl 3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]propanoate
CID 70085471
3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]pent-4-enoic acid
CID 70084595
3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-3-phenylpropanoic acid
CID 54262459
(2S)-2-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]pent-4-enoic acid
CID 70085526
2-[1-(4-methoxyphenyl)-2-oxopyrrolidin-3-yl]acetamide
CID 142761083
3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]butanoic acid
CID 67752703
2-acetyl-5-amino-2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]pent-4-ynoic acid
CID 23215178
acetyl 5-amino-2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]pent-4-ynoate
CID 23215209
methyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
CID 54526275
3-benzoyl-1-(4-methoxyphenyl)piperidin-2-one
CID 166437081

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-3-(4-methoxyphenyl)pentanoic acid?
The IUPAC name of 3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-3-(4-methoxyphenyl)pentanoic acid (CID 70120318) is 3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-3-(4-methoxyphenyl)pentanoic acid.
What is the SMILES notation for 3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-3-(4-methoxyphenyl)pentanoic acid?
The canonical SMILES for 3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-3-(4-methoxyphenyl)pentanoic acid is [H]/N=C(\N)c1ccc(N2CCCC(CC(=O)NC(CC)(CC(=O)O)c3ccc(OC)cc3)C2=O)cc1.
What is the InChIKey of 3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-3-(4-methoxyphenyl)pentanoic acid?
The InChIKey is URVJPCWTOXLZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O5/c1-3-26(16-23(32)33,19-8-12-21(35-2)13-9-19)29-22(31)15-18-5-4-14-30(25(18)34)20-10-6-17(7-11-20)24(27)28/h6-13,18H,3-5,14-16H2,1-2H3,(H3,27,28)(H,29,31)(H,32,33).
What are the key properties of 3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-3-(4-methoxyphenyl)pentanoic acid?
3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-3-(4-methoxyphenyl)pentanoic acid has a molecular weight of 480.57 g/mol, XLogP of 3.01, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-3-(4-methoxyphenyl)pentanoic acid is sourced from PubChem (CID 70120318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).