(2S)-2-[3-[1-carboxy-5-[4-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxymethyl]triazol-1-yl]pentyl]-5,5-diethyl-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid

C32H42N8O15 — CID 122631281

IUPAC(2S)-2-[3-[1-carboxy-5-[4-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxymethyl]triazol-1-yl]pentyl]-5,5-diethyl-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid
SMILESCCC1(CC)C(=O)N(C(CCCCn2cc(COCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])nn2)C(=O)O)C(=O)N([C@@H](CCC(=O)O)C(=O)O)C1=O
InChIInChI=1S/C32H42N8O15/c1-3-32(4-2)29(47)37(31(49)38(30(32)48)24(28(45)46)10-11-26(41)42)23(27(43)44)7-5-6-13-36-18-20(34-35-36)19-55-16-15-54-14-12-33-22-9-8-21(39(50)51)17-25(22)40(52)53/h8-9,17-18,23-24,33H,3-7,10-16,19H2,1-2H3,(H,41,42)(H,43,44)(H,45,46)/t23?,24-/m0/s1
InChIKeyCYRXBMMKTFJROI-CGAIIQECSA-N
MW778.73 g/mol
LogP2.28
Rot. Bonds25

About (2S)-2-[3-[1-carboxy-5-[4-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxymethyl]triazol-1-yl]pentyl]-5,5-diethyl-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid

(2S)-2-[3-[1-carboxy-5-[4-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxymethyl]triazol-1-yl]pentyl]-5,5-diethyl-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid (PubChem CID 122631281) has the molecular formula C32H42N8O15 and a molecular weight of 778.73 g/mol. Its IUPAC name is (2S)-2-[3-[1-carboxy-5-[4-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxymethyl]triazol-1-yl]pentyl]-5,5-diethyl-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[3-[1-carboxy-5-[4-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxymethyl]triazol-1-yl]pentyl]-5,5-diethyl-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid
PubChem CID122631281
Molecular FormulaC32H42N8O15
Molecular Weight778.73 g/mol
Exact Mass778.28
IUPAC Name(2S)-2-[3-[1-carboxy-5-[4-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxymethyl]triazol-1-yl]pentyl]-5,5-diethyl-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid
SMILESCCC1(CC)C(=O)N(C(CCCCn2cc(COCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])nn2)C(=O)O)C(=O)N([C@@H](CCC(=O)O)C(=O)O)C1=O
InChIInChI=1S/C32H42N8O15/c1-3-32(4-2)29(47)37(31(49)38(30(32)48)24(28(45)46)10-11-26(41)42)23(27(43)44)7-5-6-13-36-18-20(34-35-36)19-55-16-15-54-14-12-33-22-9-8-21(39(50)51)17-25(22)40(52)53/h8-9,17-18,23-24,33H,3-7,10-16,19H2,1-2H3,(H,41,42)(H,43,44)(H,45,46)/t23?,24-/m0/s1
InChIKeyCYRXBMMKTFJROI-CGAIIQECSA-N
XLogP2.28
TPSA317.07 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds25
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.73
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (2S)-2-[3-[1-carboxy-5-[4-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxymethyl]triazol-1-yl]pentyl]-5,5-diethyl-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[1-carboxy-5-[4-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxymethyl]triazol-1-yl]pentyl]-5,5-diethyl-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid?
The IUPAC name of (2S)-2-[3-[1-carboxy-5-[4-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxymethyl]triazol-1-yl]pentyl]-5,5-diethyl-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid (CID 122631281) is (2S)-2-[3-[1-carboxy-5-[4-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxymethyl]triazol-1-yl]pentyl]-5,5-diethyl-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid.
What is the SMILES notation for (2S)-2-[3-[1-carboxy-5-[4-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxymethyl]triazol-1-yl]pentyl]-5,5-diethyl-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid?
The canonical SMILES for (2S)-2-[3-[1-carboxy-5-[4-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxymethyl]triazol-1-yl]pentyl]-5,5-diethyl-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid is CCC1(CC)C(=O)N(C(CCCCn2cc(COCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])nn2)C(=O)O)C(=O)N([C@@H](CCC(=O)O)C(=O)O)C1=O.
What is the InChIKey of (2S)-2-[3-[1-carboxy-5-[4-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxymethyl]triazol-1-yl]pentyl]-5,5-diethyl-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid?
The InChIKey is CYRXBMMKTFJROI-CGAIIQECSA-N. The full InChI is InChI=1S/C32H42N8O15/c1-3-32(4-2)29(47)37(31(49)38(30(32)48)24(28(45)46)10-11-26(41)42)23(27(43)44)7-5-6-13-36-18-20(34-35-36)19-55-16-15-54-14-12-33-22-9-8-21(39(50)51)17-25(22)40(52)53/h8-9,17-18,23-24,33H,3-7,10-16,19H2,1-2H3,(H,41,42)(H,43,44)(H,45,46)/t23?,24-/m0/s1.
What are the key properties of (2S)-2-[3-[1-carboxy-5-[4-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxymethyl]triazol-1-yl]pentyl]-5,5-diethyl-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid?
(2S)-2-[3-[1-carboxy-5-[4-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxymethyl]triazol-1-yl]pentyl]-5,5-diethyl-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid has a molecular weight of 778.73 g/mol, XLogP of 2.28, 25 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[1-carboxy-5-[4-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxymethyl]triazol-1-yl]pentyl]-5,5-diethyl-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid is sourced from PubChem (CID 122631281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).