bis(dicyclopentylamino) 2-[4-(diethylamino)butyl]propanedioate

C31H55N3O4 — CID 139667146

IUPACbis(dicyclopentylamino) 2-[4-(diethylamino)butyl]propanedioate
SMILESCCN(CC)CCCCC(C(=O)ON(C1CCCC1)C1CCCC1)C(=O)ON(C1CCCC1)C1CCCC1
InChIInChI=1S/C31H55N3O4/c1-3-32(4-2)24-14-13-23-29(30(35)37-33(25-15-5-6-16-25)26-17-7-8-18-26)31(36)38-34(27-19-9-10-20-27)28-21-11-12-22-28/h25-29H,3-24H2,1-2H3
InChIKeyYMNGFZWQWQEJFD-UHFFFAOYSA-N
MW533.80 g/mol
LogP6.41
Rot. Bonds15

About bis(dicyclopentylamino) 2-[4-(diethylamino)butyl]propanedioate

bis(dicyclopentylamino) 2-[4-(diethylamino)butyl]propanedioate (PubChem CID 139667146) has the molecular formula C31H55N3O4 and a molecular weight of 533.80 g/mol. Its IUPAC name is bis(dicyclopentylamino) 2-[4-(diethylamino)butyl]propanedioate.

Molecular Properties

Compound Namebis(dicyclopentylamino) 2-[4-(diethylamino)butyl]propanedioate
PubChem CID139667146
Molecular FormulaC31H55N3O4
Molecular Weight533.80 g/mol
Exact Mass533.42
IUPAC Namebis(dicyclopentylamino) 2-[4-(diethylamino)butyl]propanedioate
SMILESCCN(CC)CCCCC(C(=O)ON(C1CCCC1)C1CCCC1)C(=O)ON(C1CCCC1)C1CCCC1
InChIInChI=1S/C31H55N3O4/c1-3-32(4-2)24-14-13-23-29(30(35)37-33(25-15-5-6-16-25)26-17-7-8-18-26)31(36)38-34(27-19-9-10-20-27)28-21-11-12-22-28/h25-29H,3-24H2,1-2H3
InChIKeyYMNGFZWQWQEJFD-UHFFFAOYSA-N
XLogP6.41
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.80
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 bis(dicyclopentylamino) 2-[4-(diethylamino)butyl]propanedioate?
The IUPAC name of bis(dicyclopentylamino) 2-[4-(diethylamino)butyl]propanedioate (CID 139667146) is bis(dicyclopentylamino) 2-[4-(diethylamino)butyl]propanedioate.
What is the SMILES notation for bis(dicyclopentylamino) 2-[4-(diethylamino)butyl]propanedioate?
The canonical SMILES for bis(dicyclopentylamino) 2-[4-(diethylamino)butyl]propanedioate is CCN(CC)CCCCC(C(=O)ON(C1CCCC1)C1CCCC1)C(=O)ON(C1CCCC1)C1CCCC1.
What is the InChIKey of bis(dicyclopentylamino) 2-[4-(diethylamino)butyl]propanedioate?
The InChIKey is YMNGFZWQWQEJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H55N3O4/c1-3-32(4-2)24-14-13-23-29(30(35)37-33(25-15-5-6-16-25)26-17-7-8-18-26)31(36)38-34(27-19-9-10-20-27)28-21-11-12-22-28/h25-29H,3-24H2,1-2H3.
What are the key properties of bis(dicyclopentylamino) 2-[4-(diethylamino)butyl]propanedioate?
bis(dicyclopentylamino) 2-[4-(diethylamino)butyl]propanedioate has a molecular weight of 533.80 g/mol, XLogP of 6.41, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(dicyclopentylamino) 2-[4-(diethylamino)butyl]propanedioate is sourced from PubChem (CID 139667146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).