(2R)-2-[5-[di(propan-2-yl)amino]pentylamino]-4-(4-ethoxy-2-nitroanilino)-4-oxobutanoic acid

C23H38N4O6 — CID 95091696

IUPAC(2R)-2-[5-[di(propan-2-yl)amino]pentylamino]-4-(4-ethoxy-2-nitroanilino)-4-oxobutanoic acid
SMILESCCOc1ccc(NC(=O)C[C@@H](NCCCCCN(C(C)C)C(C)C)C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C23H38N4O6/c1-6-33-18-10-11-19(21(14-18)27(31)32)25-22(28)15-20(23(29)30)24-12-8-7-9-13-26(16(2)3)17(4)5/h10-11,14,16-17,20,24H,6-9,12-13,15H2,1-5H3,(H,25,28)(H,29,30)/t20-/m1/s1
InChIKeyMYWXZYYCGMYAHM-HXUWFJFHSA-N
MW466.58 g/mol
LogP3.65
Rot. Bonds16

About (2R)-2-[5-[di(propan-2-yl)amino]pentylamino]-4-(4-ethoxy-2-nitroanilino)-4-oxobutanoic acid

(2R)-2-[5-[di(propan-2-yl)amino]pentylamino]-4-(4-ethoxy-2-nitroanilino)-4-oxobutanoic acid (PubChem CID 95091696) has the molecular formula C23H38N4O6 and a molecular weight of 466.58 g/mol. Its IUPAC name is (2R)-2-[5-[di(propan-2-yl)amino]pentylamino]-4-(4-ethoxy-2-nitroanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-2-[5-[di(propan-2-yl)amino]pentylamino]-4-(4-ethoxy-2-nitroanilino)-4-oxobutanoic acid
PubChem CID95091696
Molecular FormulaC23H38N4O6
Molecular Weight466.58 g/mol
Exact Mass466.28
IUPAC Name(2R)-2-[5-[di(propan-2-yl)amino]pentylamino]-4-(4-ethoxy-2-nitroanilino)-4-oxobutanoic acid
SMILESCCOc1ccc(NC(=O)C[C@@H](NCCCCCN(C(C)C)C(C)C)C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C23H38N4O6/c1-6-33-18-10-11-19(21(14-18)27(31)32)25-22(28)15-20(23(29)30)24-12-8-7-9-13-26(16(2)3)17(4)5/h10-11,14,16-17,20,24H,6-9,12-13,15H2,1-5H3,(H,25,28)(H,29,30)/t20-/m1/s1
InChIKeyMYWXZYYCGMYAHM-HXUWFJFHSA-N
XLogP3.65
TPSA134.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-ethoxy-2-nitroanilino)-4-oxo-2-(pentylamino)butanoic acid
CID 18886242
(2R)-4-(4-ethoxy-2-nitroanilino)-2-[[(2R)-2-hydroxypropyl]amino]-4-oxobutanoic acid
CID 7592630
4-(4-ethoxy-2-nitroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
CID 16803574
2-(diethylamino)-4-(4-ethoxy-2-nitroanilino)-4-oxobutanoic acid
CID 18886251
2-[[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl]-methylamino]propanoic acid
CID 119913604
N,N'-bis(4-ethoxy-2-nitrophenyl)hexanediamide
CID 5235455
2-(hexylamino)-4-(2-nitroanilino)-4-oxobutanoic acid
CID 18858447
N-(4-ethoxy-2-nitrophenyl)pentanamide
CID 4295410
2-(3-methylbutylamino)-4-(4-methyl-2-nitroanilino)-4-oxobutanoic acid
CID 18858600
N-(4-ethoxy-2-nitrophenyl)-2-phenoxyacetamide
CID 2876934
3-chloro-N-(4-ethoxy-2-nitrophenyl)propanamide
CID 4644339
2-[2-(4-methoxyphenyl)ethylamino]-4-(4-methyl-2-nitroanilino)-4-oxobutanoic acid
CID 18858585

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-[di(propan-2-yl)amino]pentylamino]-4-(4-ethoxy-2-nitroanilino)-4-oxobutanoic acid?
The IUPAC name of (2R)-2-[5-[di(propan-2-yl)amino]pentylamino]-4-(4-ethoxy-2-nitroanilino)-4-oxobutanoic acid (CID 95091696) is (2R)-2-[5-[di(propan-2-yl)amino]pentylamino]-4-(4-ethoxy-2-nitroanilino)-4-oxobutanoic acid.
What is the SMILES notation for (2R)-2-[5-[di(propan-2-yl)amino]pentylamino]-4-(4-ethoxy-2-nitroanilino)-4-oxobutanoic acid?
The canonical SMILES for (2R)-2-[5-[di(propan-2-yl)amino]pentylamino]-4-(4-ethoxy-2-nitroanilino)-4-oxobutanoic acid is CCOc1ccc(NC(=O)C[C@@H](NCCCCCN(C(C)C)C(C)C)C(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of (2R)-2-[5-[di(propan-2-yl)amino]pentylamino]-4-(4-ethoxy-2-nitroanilino)-4-oxobutanoic acid?
The InChIKey is MYWXZYYCGMYAHM-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H38N4O6/c1-6-33-18-10-11-19(21(14-18)27(31)32)25-22(28)15-20(23(29)30)24-12-8-7-9-13-26(16(2)3)17(4)5/h10-11,14,16-17,20,24H,6-9,12-13,15H2,1-5H3,(H,25,28)(H,29,30)/t20-/m1/s1.
What are the key properties of (2R)-2-[5-[di(propan-2-yl)amino]pentylamino]-4-(4-ethoxy-2-nitroanilino)-4-oxobutanoic acid?
(2R)-2-[5-[di(propan-2-yl)amino]pentylamino]-4-(4-ethoxy-2-nitroanilino)-4-oxobutanoic acid has a molecular weight of 466.58 g/mol, XLogP of 3.65, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-[di(propan-2-yl)amino]pentylamino]-4-(4-ethoxy-2-nitroanilino)-4-oxobutanoic acid is sourced from PubChem (CID 95091696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).