(2S)-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methyl-N-[(Z)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]pentanamide

C28H30Cl2N4O6 — CID 126162811

IUPAC(2S)-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methyl-N-[(Z)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]pentanamide
SMILESCc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N\NC(=O)[C@H](CC(C)C)NC(=O)CCCOc2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C28H30Cl2N4O6/c1-17(2)13-24(32-27(35)5-4-12-39-26-10-6-19(29)15-23(26)30)28(36)33-31-16-21-8-11-25(40-21)22-9-7-20(34(37)38)14-18(22)3/h6-11,14-17,24H,4-5,12-13H2,1-3H3,(H,32,35)(H,33,36)/b31-16-/t24-/m0/s1
InChIKeyOQDNPURFCGXHKV-DNXMXBSFSA-N
MW589.48 g/mol
LogP6.31
Rot. Bonds13

About (2S)-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methyl-N-[(Z)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]pentanamide

(2S)-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methyl-N-[(Z)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]pentanamide (PubChem CID 126162811) has the molecular formula C28H30Cl2N4O6 and a molecular weight of 589.48 g/mol. Its IUPAC name is (2S)-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methyl-N-[(Z)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]pentanamide.

Molecular Properties

Compound Name(2S)-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methyl-N-[(Z)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]pentanamide
PubChem CID126162811
Molecular FormulaC28H30Cl2N4O6
Molecular Weight589.48 g/mol
Exact Mass588.15
IUPAC Name(2S)-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methyl-N-[(Z)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]pentanamide
SMILESCc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N\NC(=O)[C@H](CC(C)C)NC(=O)CCCOc2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C28H30Cl2N4O6/c1-17(2)13-24(32-27(35)5-4-12-39-26-10-6-19(29)15-23(26)30)28(36)33-31-16-21-8-11-25(40-21)22-9-7-20(34(37)38)14-18(22)3/h6-11,14-17,24H,4-5,12-13H2,1-3H3,(H,32,35)(H,33,36)/b31-16-/t24-/m0/s1
InChIKeyOQDNPURFCGXHKV-DNXMXBSFSA-N
XLogP6.31
TPSA136.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.48
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 (2S)-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methyl-N-[(Z)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]pentanamide?
The IUPAC name of (2S)-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methyl-N-[(Z)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]pentanamide (CID 126162811) is (2S)-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methyl-N-[(Z)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]pentanamide.
What is the SMILES notation for (2S)-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methyl-N-[(Z)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]pentanamide?
The canonical SMILES for (2S)-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methyl-N-[(Z)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]pentanamide is Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N\NC(=O)[C@H](CC(C)C)NC(=O)CCCOc2ccc(Cl)cc2Cl)o1.
What is the InChIKey of (2S)-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methyl-N-[(Z)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]pentanamide?
The InChIKey is OQDNPURFCGXHKV-DNXMXBSFSA-N. The full InChI is InChI=1S/C28H30Cl2N4O6/c1-17(2)13-24(32-27(35)5-4-12-39-26-10-6-19(29)15-23(26)30)28(36)33-31-16-21-8-11-25(40-21)22-9-7-20(34(37)38)14-18(22)3/h6-11,14-17,24H,4-5,12-13H2,1-3H3,(H,32,35)(H,33,36)/b31-16-/t24-/m0/s1.
What are the key properties of (2S)-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methyl-N-[(Z)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]pentanamide?
(2S)-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methyl-N-[(Z)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]pentanamide has a molecular weight of 589.48 g/mol, XLogP of 6.31, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methyl-N-[(Z)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]pentanamide is sourced from PubChem (CID 126162811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).