2-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid

C22H34N6O4 — CID 84566591

IUPAC2-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid
SMILESCc1ccc(C)c(NC(=O)CN(CCC(=O)NC(CCCN=C(N)N)C(=O)O)C2CC2)c1
InChIInChI=1S/C22H34N6O4/c1-14-5-6-15(2)18(12-14)27-20(30)13-28(16-7-8-16)11-9-19(29)26-17(21(31)32)4-3-10-25-22(23)24/h5-6,12,16-17H,3-4,7-11,13H2,1-2H3,(H,26,29)(H,27,30)(H,31,32)(H4,23,24,25)
InChIKeyDYWQJDVTBLXNLE-UHFFFAOYSA-N
MW446.55 g/mol
LogP0.72
Rot. Bonds13

About 2-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid

2-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 84566591) has the molecular formula C22H34N6O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is 2-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name2-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID84566591
Molecular FormulaC22H34N6O4
Molecular Weight446.55 g/mol
Exact Mass446.26
IUPAC Name2-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid
SMILESCc1ccc(C)c(NC(=O)CN(CCC(=O)NC(CCCN=C(N)N)C(=O)O)C2CC2)c1
InChIInChI=1S/C22H34N6O4/c1-14-5-6-15(2)18(12-14)27-20(30)13-28(16-7-8-16)11-9-19(29)26-17(21(31)32)4-3-10-25-22(23)24/h5-6,12,16-17H,3-4,7-11,13H2,1-2H3,(H,26,29)(H,27,30)(H,31,32)(H4,23,24,25)
InChIKeyDYWQJDVTBLXNLE-UHFFFAOYSA-N
XLogP0.72
TPSA163.14 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 50.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 2-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of 2-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid (CID 84566591) is 2-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for 2-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for 2-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid is Cc1ccc(C)c(NC(=O)CN(CCC(=O)NC(CCCN=C(N)N)C(=O)O)C2CC2)c1.
What is the InChIKey of 2-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is DYWQJDVTBLXNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O4/c1-14-5-6-15(2)18(12-14)27-20(30)13-28(16-7-8-16)11-9-19(29)26-17(21(31)32)4-3-10-25-22(23)24/h5-6,12,16-17H,3-4,7-11,13H2,1-2H3,(H,26,29)(H,27,30)(H,31,32)(H4,23,24,25).
What are the key properties of 2-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid?
2-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 446.55 g/mol, XLogP of 0.72, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 84566591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).