[7-[3-(N,2-diamino-4-formylanilino)propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;ethane

C30H40N4O4S2 — CID 145233945

IUPAC[7-[3-(N,2-diamino-4-formylanilino)propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;ethane
SMILESCC.Nc1cc(C=O)ccc1N(N)CCCN1CCC2(CC1)CC(OC(=O)C(O)(c1cccs1)c1cccs1)C2
InChIInChI=1S/C28H34N4O4S2.C2H6/c29-22-16-20(19-33)6-7-23(22)32(30)11-3-10-31-12-8-27(9-13-31)17-21(18-27)36-26(34)28(35,24-4-1-14-37-24)25-5-2-15-38-25;1-2/h1-2,4-7,14-16,19,21,35H,3,8-13,17-18,29-30H2;1-2H3
InChIKeyIHPZDSNQSZZTNA-UHFFFAOYSA-N
MW584.81 g/mol
LogP5.02
Rot. Bonds10

About [7-[3-(N,2-diamino-4-formylanilino)propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;ethane

[7-[3-(N,2-diamino-4-formylanilino)propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;ethane (PubChem CID 145233945) has the molecular formula C30H40N4O4S2 and a molecular weight of 584.81 g/mol. Its IUPAC name is [7-[3-(N,2-diamino-4-formylanilino)propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;ethane.

Molecular Properties

Compound Name[7-[3-(N,2-diamino-4-formylanilino)propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;ethane
PubChem CID145233945
Molecular FormulaC30H40N4O4S2
Molecular Weight584.81 g/mol
Exact Mass584.25
IUPAC Name[7-[3-(N,2-diamino-4-formylanilino)propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;ethane
SMILESCC.Nc1cc(C=O)ccc1N(N)CCCN1CCC2(CC1)CC(OC(=O)C(O)(c1cccs1)c1cccs1)C2
InChIInChI=1S/C28H34N4O4S2.C2H6/c29-22-16-20(19-33)6-7-23(22)32(30)11-3-10-31-12-8-27(9-13-31)17-21(18-27)36-26(34)28(35,24-4-1-14-37-24)25-5-2-15-38-25;1-2/h1-2,4-7,14-16,19,21,35H,3,8-13,17-18,29-30H2;1-2H3
InChIKeyIHPZDSNQSZZTNA-UHFFFAOYSA-N
XLogP5.02
TPSA122.12 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.81
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-[3-(N,2-diamino-4-formylanilino)propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;ethane?
The IUPAC name of [7-[3-(N,2-diamino-4-formylanilino)propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;ethane (CID 145233945) is [7-[3-(N,2-diamino-4-formylanilino)propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;ethane.
What is the SMILES notation for [7-[3-(N,2-diamino-4-formylanilino)propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;ethane?
The canonical SMILES for [7-[3-(N,2-diamino-4-formylanilino)propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;ethane is CC.Nc1cc(C=O)ccc1N(N)CCCN1CCC2(CC1)CC(OC(=O)C(O)(c1cccs1)c1cccs1)C2.
What is the InChIKey of [7-[3-(N,2-diamino-4-formylanilino)propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;ethane?
The InChIKey is IHPZDSNQSZZTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O4S2.C2H6/c29-22-16-20(19-33)6-7-23(22)32(30)11-3-10-31-12-8-27(9-13-31)17-21(18-27)36-26(34)28(35,24-4-1-14-37-24)25-5-2-15-38-25;1-2/h1-2,4-7,14-16,19,21,35H,3,8-13,17-18,29-30H2;1-2H3.
What are the key properties of [7-[3-(N,2-diamino-4-formylanilino)propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;ethane?
[7-[3-(N,2-diamino-4-formylanilino)propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;ethane has a molecular weight of 584.81 g/mol, XLogP of 5.02, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[3-(N,2-diamino-4-formylanilino)propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;ethane is sourced from PubChem (CID 145233945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).