CID 59113763

C21H39N4O4 — CID 59113763

IUPAC—
SMILESCC1(C)CC(N(C=O)CN(C=O)C2CC(C)(C)N(O)C(C)(C)C2)CC(C)(C)N1[O]
InChIInChI=1S/C21H39N4O4/c1-18(2)9-16(10-19(3,4)24(18)28)22(14-26)13-23(15-27)17-11-20(5,6)25(29)21(7,8)12-17/h14-17,28H,9-13H2,1-8H3
InChIKeyUWQXYOINZZSCKE-UHFFFAOYSA-N
MW411.57 g/mol
LogP2.64
Rot. Bonds6

About CID 59113763

CID 59113763 (PubChem CID 59113763) has the molecular formula C21H39N4O4 and a molecular weight of 411.57 g/mol.

Molecular Properties

Compound NameCID 59113763
PubChem CID59113763
Molecular FormulaC21H39N4O4
Molecular Weight411.57 g/mol
Exact Mass411.30
IUPAC Name—
SMILESCC1(C)CC(N(C=O)CN(C=O)C2CC(C)(C)N(O)C(C)(C)C2)CC(C)(C)N1[O]
InChIInChI=1S/C21H39N4O4/c1-18(2)9-16(10-19(3,4)24(18)28)22(14-26)13-23(15-27)17-11-20(5,6)25(29)21(7,8)12-17/h14-17,28H,9-13H2,1-8H3
InChIKeyUWQXYOINZZSCKE-UHFFFAOYSA-N
XLogP2.64
TPSA87.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 59113763?
The IUPAC name of CID 59113763 (CID 59113763) is not available.
What is the SMILES notation for CID 59113763?
The canonical SMILES for CID 59113763 is CC1(C)CC(N(C=O)CN(C=O)C2CC(C)(C)N(O)C(C)(C)C2)CC(C)(C)N1[O].
What is the InChIKey of CID 59113763?
The InChIKey is UWQXYOINZZSCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N4O4/c1-18(2)9-16(10-19(3,4)24(18)28)22(14-26)13-23(15-27)17-11-20(5,6)25(29)21(7,8)12-17/h14-17,28H,9-13H2,1-8H3.
What are the key properties of CID 59113763?
CID 59113763 has a molecular weight of 411.57 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59113763 is sourced from PubChem (CID 59113763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).