5-[4-[[4-[[2-[[(2,6-dioxopiperidin-3-yl)-formylamino]methyl]-3-methylanilino]methyl]phenyl]methyl]piperazin-1-yl]pentanoic acid

C31H41N5O5 — CID 174336036

IUPAC5-[4-[[4-[[2-[[(2,6-dioxopiperidin-3-yl)-formylamino]methyl]-3-methylanilino]methyl]phenyl]methyl]piperazin-1-yl]pentanoic acid
SMILESCc1cccc(NCc2ccc(CN3CCN(CCCCC(=O)O)CC3)cc2)c1CN(C=O)C1CCC(=O)NC1=O
InChIInChI=1S/C31H41N5O5/c1-23-5-4-6-27(26(23)21-36(22-37)28-12-13-29(38)33-31(28)41)32-19-24-8-10-25(11-9-24)20-35-17-15-34(16-18-35)14-3-2-7-30(39)40/h4-6,8-11,22,28,32H,2-3,7,12-21H2,1H3,(H,39,40)(H,33,38,41)
InChIKeyGDIXPELRCMACEK-UHFFFAOYSA-N
MW563.70 g/mol
LogP2.74
Rot. Bonds14

About 5-[4-[[4-[[2-[[(2,6-dioxopiperidin-3-yl)-formylamino]methyl]-3-methylanilino]methyl]phenyl]methyl]piperazin-1-yl]pentanoic acid

5-[4-[[4-[[2-[[(2,6-dioxopiperidin-3-yl)-formylamino]methyl]-3-methylanilino]methyl]phenyl]methyl]piperazin-1-yl]pentanoic acid (PubChem CID 174336036) has the molecular formula C31H41N5O5 and a molecular weight of 563.70 g/mol. Its IUPAC name is 5-[4-[[4-[[2-[[(2,6-dioxopiperidin-3-yl)-formylamino]methyl]-3-methylanilino]methyl]phenyl]methyl]piperazin-1-yl]pentanoic acid.

Molecular Properties

Compound Name5-[4-[[4-[[2-[[(2,6-dioxopiperidin-3-yl)-formylamino]methyl]-3-methylanilino]methyl]phenyl]methyl]piperazin-1-yl]pentanoic acid
PubChem CID174336036
Molecular FormulaC31H41N5O5
Molecular Weight563.70 g/mol
Exact Mass563.31
IUPAC Name5-[4-[[4-[[2-[[(2,6-dioxopiperidin-3-yl)-formylamino]methyl]-3-methylanilino]methyl]phenyl]methyl]piperazin-1-yl]pentanoic acid
SMILESCc1cccc(NCc2ccc(CN3CCN(CCCCC(=O)O)CC3)cc2)c1CN(C=O)C1CCC(=O)NC1=O
InChIInChI=1S/C31H41N5O5/c1-23-5-4-6-27(26(23)21-36(22-37)28-12-13-29(38)33-31(28)41)32-19-24-8-10-25(11-9-24)20-35-17-15-34(16-18-35)14-3-2-7-30(39)40/h4-6,8-11,22,28,32H,2-3,7,12-21H2,1H3,(H,39,40)(H,33,38,41)
InChIKeyGDIXPELRCMACEK-UHFFFAOYSA-N
XLogP2.74
TPSA122.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.70
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[4-[[2-[[(2,6-dioxopiperidin-3-yl)-formylamino]methyl]-3-methylanilino]methyl]phenyl]methyl]piperazin-1-yl]pentanoic acid?
The IUPAC name of 5-[4-[[4-[[2-[[(2,6-dioxopiperidin-3-yl)-formylamino]methyl]-3-methylanilino]methyl]phenyl]methyl]piperazin-1-yl]pentanoic acid (CID 174336036) is 5-[4-[[4-[[2-[[(2,6-dioxopiperidin-3-yl)-formylamino]methyl]-3-methylanilino]methyl]phenyl]methyl]piperazin-1-yl]pentanoic acid.
What is the SMILES notation for 5-[4-[[4-[[2-[[(2,6-dioxopiperidin-3-yl)-formylamino]methyl]-3-methylanilino]methyl]phenyl]methyl]piperazin-1-yl]pentanoic acid?
The canonical SMILES for 5-[4-[[4-[[2-[[(2,6-dioxopiperidin-3-yl)-formylamino]methyl]-3-methylanilino]methyl]phenyl]methyl]piperazin-1-yl]pentanoic acid is Cc1cccc(NCc2ccc(CN3CCN(CCCCC(=O)O)CC3)cc2)c1CN(C=O)C1CCC(=O)NC1=O.
What is the InChIKey of 5-[4-[[4-[[2-[[(2,6-dioxopiperidin-3-yl)-formylamino]methyl]-3-methylanilino]methyl]phenyl]methyl]piperazin-1-yl]pentanoic acid?
The InChIKey is GDIXPELRCMACEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5O5/c1-23-5-4-6-27(26(23)21-36(22-37)28-12-13-29(38)33-31(28)41)32-19-24-8-10-25(11-9-24)20-35-17-15-34(16-18-35)14-3-2-7-30(39)40/h4-6,8-11,22,28,32H,2-3,7,12-21H2,1H3,(H,39,40)(H,33,38,41).
What are the key properties of 5-[4-[[4-[[2-[[(2,6-dioxopiperidin-3-yl)-formylamino]methyl]-3-methylanilino]methyl]phenyl]methyl]piperazin-1-yl]pentanoic acid?
5-[4-[[4-[[2-[[(2,6-dioxopiperidin-3-yl)-formylamino]methyl]-3-methylanilino]methyl]phenyl]methyl]piperazin-1-yl]pentanoic acid has a molecular weight of 563.70 g/mol, XLogP of 2.74, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[4-[[2-[[(2,6-dioxopiperidin-3-yl)-formylamino]methyl]-3-methylanilino]methyl]phenyl]methyl]piperazin-1-yl]pentanoic acid is sourced from PubChem (CID 174336036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).