5-(diaminomethylideneamino)-2-[[2-[2-(2,4-dichlorophenyl)ethyl-[2-[2-(2,4-dichlorophenyl)ethylamino]acetyl]amino]acetyl]amino]pentanoic acid

C26H32Cl4N6O4 — CID 58807359

IUPAC5-(diaminomethylideneamino)-2-[[2-[2-(2,4-dichlorophenyl)ethyl-[2-[2-(2,4-dichlorophenyl)ethylamino]acetyl]amino]acetyl]amino]pentanoic acid
SMILESNC(N)=NCCCC(NC(=O)CN(CCc1ccc(Cl)cc1Cl)C(=O)CNCCc1ccc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C26H32Cl4N6O4/c27-18-5-3-16(20(29)12-18)7-10-33-14-24(38)36(11-8-17-4-6-19(28)13-21(17)30)15-23(37)35-22(25(39)40)2-1-9-34-26(31)32/h3-6,12-13,22,33H,1-2,7-11,14-15H2,(H,35,37)(H,39,40)(H4,31,32,34)
InChIKeyXMXGNXQYPQBFGP-UHFFFAOYSA-N
MW634.39 g/mol
LogP3.13
Rot. Bonds16

About 5-(diaminomethylideneamino)-2-[[2-[2-(2,4-dichlorophenyl)ethyl-[2-[2-(2,4-dichlorophenyl)ethylamino]acetyl]amino]acetyl]amino]pentanoic acid

5-(diaminomethylideneamino)-2-[[2-[2-(2,4-dichlorophenyl)ethyl-[2-[2-(2,4-dichlorophenyl)ethylamino]acetyl]amino]acetyl]amino]pentanoic acid (PubChem CID 58807359) has the molecular formula C26H32Cl4N6O4 and a molecular weight of 634.39 g/mol. Its IUPAC name is 5-(diaminomethylideneamino)-2-[[2-[2-(2,4-dichlorophenyl)ethyl-[2-[2-(2,4-dichlorophenyl)ethylamino]acetyl]amino]acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-(diaminomethylideneamino)-2-[[2-[2-(2,4-dichlorophenyl)ethyl-[2-[2-(2,4-dichlorophenyl)ethylamino]acetyl]amino]acetyl]amino]pentanoic acid
PubChem CID58807359
Molecular FormulaC26H32Cl4N6O4
Molecular Weight634.39 g/mol
Exact Mass632.12
IUPAC Name5-(diaminomethylideneamino)-2-[[2-[2-(2,4-dichlorophenyl)ethyl-[2-[2-(2,4-dichlorophenyl)ethylamino]acetyl]amino]acetyl]amino]pentanoic acid
SMILESNC(N)=NCCCC(NC(=O)CN(CCc1ccc(Cl)cc1Cl)C(=O)CNCCc1ccc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C26H32Cl4N6O4/c27-18-5-3-16(20(29)12-18)7-10-33-14-24(38)36(11-8-17-4-6-19(28)13-21(17)30)15-23(37)35-22(25(39)40)2-1-9-34-26(31)32/h3-6,12-13,22,33H,1-2,7-11,14-15H2,(H,35,37)(H,39,40)(H4,31,32,34)
InChIKeyXMXGNXQYPQBFGP-UHFFFAOYSA-N
XLogP3.13
TPSA163.14 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.39
LogP ≤ 53.13
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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Related Compounds

5-(diaminomethylideneamino)-2-[[2-(2,4-dichlorophenoxy)acetyl]amino]pentanoic acid
CID 595726
N-[2-[(2-amino-2-oxoethyl)-[2-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-N-(3,3-diphenylpropyl)-2-(3,3-diphenylpropylamino)acetamide
CID 11251233
(2S)-5-(diaminomethylideneamino)-2-[[2-[propyl-[2-(sulfanylamino)acetyl]amino]acetyl]amino]pentanoic acid
CID 88987231
(2R)-2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 98616664
5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanoic acid
CID 142026144
(2S)-2-[[3-[[(1R)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-oxopropanoyl]amino]butanedioic acid
CID 10407104
2-[2-(2,4-dichlorophenyl)ethylamino]-N-ethylacetamide
CID 28578887
(2S)-5-(diaminomethylideneamino)-2-[[2-(3-phenylpropanoylamino)acetyl]amino]pentanoic acid
CID 18658347
(2S)-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 175721919
ethyl 2-[2-(2,4-dichlorophenyl)ethylamino]acetate
CID 28578934
N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-[2-(2,4-dichlorophenyl)ethoxy]-5-hydroxy-4-methylbenzamide
CID 10117577
(2S)-2-[[2-(N-[(2R)-2-amino-3-hydroxypropanoyl]anilino)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 71661078

Frequently Asked Questions

What is the IUPAC name of 5-(diaminomethylideneamino)-2-[[2-[2-(2,4-dichlorophenyl)ethyl-[2-[2-(2,4-dichlorophenyl)ethylamino]acetyl]amino]acetyl]amino]pentanoic acid?
The IUPAC name of 5-(diaminomethylideneamino)-2-[[2-[2-(2,4-dichlorophenyl)ethyl-[2-[2-(2,4-dichlorophenyl)ethylamino]acetyl]amino]acetyl]amino]pentanoic acid (CID 58807359) is 5-(diaminomethylideneamino)-2-[[2-[2-(2,4-dichlorophenyl)ethyl-[2-[2-(2,4-dichlorophenyl)ethylamino]acetyl]amino]acetyl]amino]pentanoic acid.
What is the SMILES notation for 5-(diaminomethylideneamino)-2-[[2-[2-(2,4-dichlorophenyl)ethyl-[2-[2-(2,4-dichlorophenyl)ethylamino]acetyl]amino]acetyl]amino]pentanoic acid?
The canonical SMILES for 5-(diaminomethylideneamino)-2-[[2-[2-(2,4-dichlorophenyl)ethyl-[2-[2-(2,4-dichlorophenyl)ethylamino]acetyl]amino]acetyl]amino]pentanoic acid is NC(N)=NCCCC(NC(=O)CN(CCc1ccc(Cl)cc1Cl)C(=O)CNCCc1ccc(Cl)cc1Cl)C(=O)O.
What is the InChIKey of 5-(diaminomethylideneamino)-2-[[2-[2-(2,4-dichlorophenyl)ethyl-[2-[2-(2,4-dichlorophenyl)ethylamino]acetyl]amino]acetyl]amino]pentanoic acid?
The InChIKey is XMXGNXQYPQBFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32Cl4N6O4/c27-18-5-3-16(20(29)12-18)7-10-33-14-24(38)36(11-8-17-4-6-19(28)13-21(17)30)15-23(37)35-22(25(39)40)2-1-9-34-26(31)32/h3-6,12-13,22,33H,1-2,7-11,14-15H2,(H,35,37)(H,39,40)(H4,31,32,34).
What are the key properties of 5-(diaminomethylideneamino)-2-[[2-[2-(2,4-dichlorophenyl)ethyl-[2-[2-(2,4-dichlorophenyl)ethylamino]acetyl]amino]acetyl]amino]pentanoic acid?
5-(diaminomethylideneamino)-2-[[2-[2-(2,4-dichlorophenyl)ethyl-[2-[2-(2,4-dichlorophenyl)ethylamino]acetyl]amino]acetyl]amino]pentanoic acid has a molecular weight of 634.39 g/mol, XLogP of 3.13, 16 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diaminomethylideneamino)-2-[[2-[2-(2,4-dichlorophenyl)ethyl-[2-[2-(2,4-dichlorophenyl)ethylamino]acetyl]amino]acetyl]amino]pentanoic acid is sourced from PubChem (CID 58807359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).