dipropan-2-yl (15S,16S)-4,11-diaminotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dicarboxylate

C24H28N2O4 — CID 101463486

IUPACdipropan-2-yl (15S,16S)-4,11-diaminotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dicarboxylate
SMILESCC(C)OC(=O)[C@H]1C2c3ccc(N)cc3C(c3ccc(N)cc32)[C@@H]1C(=O)OC(C)C
InChIInChI=1S/C24H28N2O4/c1-11(2)29-23(27)21-19-15-7-5-14(26)10-18(15)20(22(21)24(28)30-12(3)4)16-8-6-13(25)9-17(16)19/h5-12,19-22H,25-26H2,1-4H3/t19?,20?,21-,22-/m0/s1
InChIKeyUFYMOXILBACVGR-UJKMTWAASA-N
MW408.50 g/mol
LogP3.58
Rot. Bonds4

About dipropan-2-yl (15S,16S)-4,11-diaminotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dicarboxylate

dipropan-2-yl (15S,16S)-4,11-diaminotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dicarboxylate (PubChem CID 101463486) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is dipropan-2-yl (15S,16S)-4,11-diaminotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl (15S,16S)-4,11-diaminotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dicarboxylate
PubChem CID101463486
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Namedipropan-2-yl (15S,16S)-4,11-diaminotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dicarboxylate
SMILESCC(C)OC(=O)[C@H]1C2c3ccc(N)cc3C(c3ccc(N)cc32)[C@@H]1C(=O)OC(C)C
InChIInChI=1S/C24H28N2O4/c1-11(2)29-23(27)21-19-15-7-5-14(26)10-18(15)20(22(21)24(28)30-12(3)4)16-8-6-13(25)9-17(16)19/h5-12,19-22H,25-26H2,1-4H3/t19?,20?,21-,22-/m0/s1
InChIKeyUFYMOXILBACVGR-UJKMTWAASA-N
XLogP3.58
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze dipropan-2-yl (15S,16S)-4,11-diaminotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dicarboxylate 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 dipropan-2-yl (15S,16S)-4,11-diaminotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dicarboxylate?
The IUPAC name of dipropan-2-yl (15S,16S)-4,11-diaminotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dicarboxylate (CID 101463486) is dipropan-2-yl (15S,16S)-4,11-diaminotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dicarboxylate.
What is the SMILES notation for dipropan-2-yl (15S,16S)-4,11-diaminotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dicarboxylate?
The canonical SMILES for dipropan-2-yl (15S,16S)-4,11-diaminotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dicarboxylate is CC(C)OC(=O)[C@H]1C2c3ccc(N)cc3C(c3ccc(N)cc32)[C@@H]1C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl (15S,16S)-4,11-diaminotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dicarboxylate?
The InChIKey is UFYMOXILBACVGR-UJKMTWAASA-N. The full InChI is InChI=1S/C24H28N2O4/c1-11(2)29-23(27)21-19-15-7-5-14(26)10-18(15)20(22(21)24(28)30-12(3)4)16-8-6-13(25)9-17(16)19/h5-12,19-22H,25-26H2,1-4H3/t19?,20?,21-,22-/m0/s1.
What are the key properties of dipropan-2-yl (15S,16S)-4,11-diaminotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dicarboxylate?
dipropan-2-yl (15S,16S)-4,11-diaminotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dicarboxylate has a molecular weight of 408.50 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl (15S,16S)-4,11-diaminotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dicarboxylate is sourced from PubChem (CID 101463486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).