4-[1-[[1-carboxy-2-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]ethyl]carbamoyl]cyclopentyl]butylimino-methyliminoazanium

C27H37N6O5+ — CID 135230059

IUPAC4-[1-[[1-carboxy-2-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]ethyl]carbamoyl]cyclopentyl]butylimino-methyliminoazanium
SMILESCN=[N+]=NCCCCC1(C(=O)NC(Cc2ccc(-c3c(C)n(C)c(=O)n(C)c3=O)cc2)C(=O)O)CCCC1
InChIInChI=1S/C27H36N6O5/c1-18-22(23(34)33(4)26(38)32(18)3)20-11-9-19(10-12-20)17-21(24(35)36)30-25(37)27(13-5-6-14-27)15-7-8-16-29-31-28-2/h9-12,21H,5-8,13-17H2,1-4H3,(H-,30,35,36,37)/p+1
InChIKeyJVZRGOLCXHDOOG-UHFFFAOYSA-O
MW525.63 g/mol
LogP2.50
Rot. Bonds11

About 4-[1-[[1-carboxy-2-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]ethyl]carbamoyl]cyclopentyl]butylimino-methyliminoazanium

4-[1-[[1-carboxy-2-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]ethyl]carbamoyl]cyclopentyl]butylimino-methyliminoazanium (PubChem CID 135230059) has the molecular formula C27H37N6O5+ and a molecular weight of 525.63 g/mol. Its IUPAC name is 4-[1-[[1-carboxy-2-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]ethyl]carbamoyl]cyclopentyl]butylimino-methyliminoazanium.

Molecular Properties

Compound Name4-[1-[[1-carboxy-2-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]ethyl]carbamoyl]cyclopentyl]butylimino-methyliminoazanium
PubChem CID135230059
Molecular FormulaC27H37N6O5+
Molecular Weight525.63 g/mol
Exact Mass525.28
IUPAC Name4-[1-[[1-carboxy-2-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]ethyl]carbamoyl]cyclopentyl]butylimino-methyliminoazanium
SMILESCN=[N+]=NCCCCC1(C(=O)NC(Cc2ccc(-c3c(C)n(C)c(=O)n(C)c3=O)cc2)C(=O)O)CCCC1
InChIInChI=1S/C27H36N6O5/c1-18-22(23(34)33(4)26(38)32(18)3)20-11-9-19(10-12-20)17-21(24(35)36)30-25(37)27(13-5-6-14-27)15-7-8-16-29-31-28-2/h9-12,21H,5-8,13-17H2,1-4H3,(H-,30,35,36,37)/p+1
InChIKeyJVZRGOLCXHDOOG-UHFFFAOYSA-O
XLogP2.50
TPSA149.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.63
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[1-carboxy-2-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]ethyl]carbamoyl]cyclopentyl]butylimino-methyliminoazanium?
The IUPAC name of 4-[1-[[1-carboxy-2-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]ethyl]carbamoyl]cyclopentyl]butylimino-methyliminoazanium (CID 135230059) is 4-[1-[[1-carboxy-2-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]ethyl]carbamoyl]cyclopentyl]butylimino-methyliminoazanium.
What is the SMILES notation for 4-[1-[[1-carboxy-2-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]ethyl]carbamoyl]cyclopentyl]butylimino-methyliminoazanium?
The canonical SMILES for 4-[1-[[1-carboxy-2-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]ethyl]carbamoyl]cyclopentyl]butylimino-methyliminoazanium is CN=[N+]=NCCCCC1(C(=O)NC(Cc2ccc(-c3c(C)n(C)c(=O)n(C)c3=O)cc2)C(=O)O)CCCC1.
What is the InChIKey of 4-[1-[[1-carboxy-2-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]ethyl]carbamoyl]cyclopentyl]butylimino-methyliminoazanium?
The InChIKey is JVZRGOLCXHDOOG-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H36N6O5/c1-18-22(23(34)33(4)26(38)32(18)3)20-11-9-19(10-12-20)17-21(24(35)36)30-25(37)27(13-5-6-14-27)15-7-8-16-29-31-28-2/h9-12,21H,5-8,13-17H2,1-4H3,(H-,30,35,36,37)/p+1.
What are the key properties of 4-[1-[[1-carboxy-2-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]ethyl]carbamoyl]cyclopentyl]butylimino-methyliminoazanium?
4-[1-[[1-carboxy-2-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]ethyl]carbamoyl]cyclopentyl]butylimino-methyliminoazanium has a molecular weight of 525.63 g/mol, XLogP of 2.50, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[1-carboxy-2-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]ethyl]carbamoyl]cyclopentyl]butylimino-methyliminoazanium is sourced from PubChem (CID 135230059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).