2-[[4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid

C24H33N5O3 — CID 137455430

IUPAC2-[[4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid
SMILESCCCCC(=O)N(Cc1ccc(-c2ccccc2/C(N)=N/NN)cc1)C(C(=O)O)C(C)C
InChIInChI=1S/C24H33N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23(25)27-28-26/h6-9,11-14,16,22,28H,4-5,10,15,26H2,1-3H3,(H2,25,27)(H,31,32)
InChIKeyACXMQAXTUYIYOR-UHFFFAOYSA-N
MW439.56 g/mol
LogP3.07
Rot. Bonds11

About 2-[[4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid

2-[[4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid (PubChem CID 137455430) has the molecular formula C24H33N5O3 and a molecular weight of 439.56 g/mol. Its IUPAC name is 2-[[4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid
PubChem CID137455430
Molecular FormulaC24H33N5O3
Molecular Weight439.56 g/mol
Exact Mass439.26
IUPAC Name2-[[4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid
SMILESCCCCC(=O)N(Cc1ccc(-c2ccccc2/C(N)=N/NN)cc1)C(C(=O)O)C(C)C
InChIInChI=1S/C24H33N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23(25)27-28-26/h6-9,11-14,16,22,28H,4-5,10,15,26H2,1-3H3,(H2,25,27)(H,31,32)
InChIKeyACXMQAXTUYIYOR-UHFFFAOYSA-N
XLogP3.07
TPSA134.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[[4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid (CID 137455430) is 2-[[4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid is CCCCC(=O)N(Cc1ccc(-c2ccccc2/C(N)=N/NN)cc1)C(C(=O)O)C(C)C.
What is the InChIKey of 2-[[4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid?
The InChIKey is ACXMQAXTUYIYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23(25)27-28-26/h6-9,11-14,16,22,28H,4-5,10,15,26H2,1-3H3,(H2,25,27)(H,31,32).
What are the key properties of 2-[[4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid?
2-[[4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid has a molecular weight of 439.56 g/mol, XLogP of 3.07, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 137455430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).