bis[2-[(2-amino-2-methylpropyl)amino]-1-(2-nitrooxycyclohexyl)-2-oxoethyl] (E)-but-2-enedioate

C28H46N6O12 — CID 88517032

IUPACbis[2-[(2-amino-2-methylpropyl)amino]-1-(2-nitrooxycyclohexyl)-2-oxoethyl] (E)-but-2-enedioate
SMILESCC(C)(N)CNC(=O)C(OC(=O)/C=C/C(=O)OC(C(=O)NCC(C)(C)N)C1CCCCC1O[N+](=O)[O-])C1CCCCC1O[N+](=O)[O-]
InChIInChI=1S/C28H46N6O12/c1-27(2,29)15-31-25(37)23(17-9-5-7-11-19(17)45-33(39)40)43-21(35)13-14-22(36)44-24(26(38)32-16-28(3,4)30)18-10-6-8-12-20(18)46-34(41)42/h13-14,17-20,23-24H,5-12,15-16,29-30H2,1-4H3,(H,31,37)(H,32,38)/b14-13+
InChIKeyAJKNBBBKZGMXEM-BUHFOSPRSA-N
MW658.71 g/mol
LogP0.61
Rot. Bonds16

About bis[2-[(2-amino-2-methylpropyl)amino]-1-(2-nitrooxycyclohexyl)-2-oxoethyl] (E)-but-2-enedioate

bis[2-[(2-amino-2-methylpropyl)amino]-1-(2-nitrooxycyclohexyl)-2-oxoethyl] (E)-but-2-enedioate (PubChem CID 88517032) has the molecular formula C28H46N6O12 and a molecular weight of 658.71 g/mol. Its IUPAC name is bis[2-[(2-amino-2-methylpropyl)amino]-1-(2-nitrooxycyclohexyl)-2-oxoethyl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[2-[(2-amino-2-methylpropyl)amino]-1-(2-nitrooxycyclohexyl)-2-oxoethyl] (E)-but-2-enedioate
PubChem CID88517032
Molecular FormulaC28H46N6O12
Molecular Weight658.71 g/mol
Exact Mass658.32
IUPAC Namebis[2-[(2-amino-2-methylpropyl)amino]-1-(2-nitrooxycyclohexyl)-2-oxoethyl] (E)-but-2-enedioate
SMILESCC(C)(N)CNC(=O)C(OC(=O)/C=C/C(=O)OC(C(=O)NCC(C)(C)N)C1CCCCC1O[N+](=O)[O-])C1CCCCC1O[N+](=O)[O-]
InChIInChI=1S/C28H46N6O12/c1-27(2,29)15-31-25(37)23(17-9-5-7-11-19(17)45-33(39)40)43-21(35)13-14-22(36)44-24(26(38)32-16-28(3,4)30)18-10-6-8-12-20(18)46-34(41)42/h13-14,17-20,23-24H,5-12,15-16,29-30H2,1-4H3,(H,31,37)(H,32,38)/b14-13+
InChIKeyAJKNBBBKZGMXEM-BUHFOSPRSA-N
XLogP0.61
TPSA267.58 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.71
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze bis[2-[(2-amino-2-methylpropyl)amino]-1-(2-nitrooxycyclohexyl)-2-oxoethyl] (E)-but-2-enedioate 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 bis[2-[(2-amino-2-methylpropyl)amino]-1-(2-nitrooxycyclohexyl)-2-oxoethyl] (E)-but-2-enedioate?
The IUPAC name of bis[2-[(2-amino-2-methylpropyl)amino]-1-(2-nitrooxycyclohexyl)-2-oxoethyl] (E)-but-2-enedioate (CID 88517032) is bis[2-[(2-amino-2-methylpropyl)amino]-1-(2-nitrooxycyclohexyl)-2-oxoethyl] (E)-but-2-enedioate.
What is the SMILES notation for bis[2-[(2-amino-2-methylpropyl)amino]-1-(2-nitrooxycyclohexyl)-2-oxoethyl] (E)-but-2-enedioate?
The canonical SMILES for bis[2-[(2-amino-2-methylpropyl)amino]-1-(2-nitrooxycyclohexyl)-2-oxoethyl] (E)-but-2-enedioate is CC(C)(N)CNC(=O)C(OC(=O)/C=C/C(=O)OC(C(=O)NCC(C)(C)N)C1CCCCC1O[N+](=O)[O-])C1CCCCC1O[N+](=O)[O-].
What is the InChIKey of bis[2-[(2-amino-2-methylpropyl)amino]-1-(2-nitrooxycyclohexyl)-2-oxoethyl] (E)-but-2-enedioate?
The InChIKey is AJKNBBBKZGMXEM-BUHFOSPRSA-N. The full InChI is InChI=1S/C28H46N6O12/c1-27(2,29)15-31-25(37)23(17-9-5-7-11-19(17)45-33(39)40)43-21(35)13-14-22(36)44-24(26(38)32-16-28(3,4)30)18-10-6-8-12-20(18)46-34(41)42/h13-14,17-20,23-24H,5-12,15-16,29-30H2,1-4H3,(H,31,37)(H,32,38)/b14-13+.
What are the key properties of bis[2-[(2-amino-2-methylpropyl)amino]-1-(2-nitrooxycyclohexyl)-2-oxoethyl] (E)-but-2-enedioate?
bis[2-[(2-amino-2-methylpropyl)amino]-1-(2-nitrooxycyclohexyl)-2-oxoethyl] (E)-but-2-enedioate has a molecular weight of 658.71 g/mol, XLogP of 0.61, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[(2-amino-2-methylpropyl)amino]-1-(2-nitrooxycyclohexyl)-2-oxoethyl] (E)-but-2-enedioate is sourced from PubChem (CID 88517032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).