CID 169012650

C30H50N3O9 — CID 169012650

IUPAC—
SMILESCC1(C)CC(OC(=O)CC(C(=O)OC2CC(C)(C)N([O])C(C)(C)C2)C(=O)OC2CC(C)(C)N([O])C(C)(C)C2)CCN1[O]
InChIInChI=1S/C30H50N3O9/c1-26(2)14-19(11-12-31(26)37)40-23(34)13-22(24(35)41-20-15-27(3,4)32(38)28(5,6)16-20)25(36)42-21-17-29(7,8)33(39)30(9,10)18-21/h19-22H,11-18H2,1-10H3
InChIKeyNHIZQCYQDFNDRN-UHFFFAOYSA-N
MW596.74 g/mol
LogP3.94
Rot. Bonds7

About CID 169012650

CID 169012650 (PubChem CID 169012650) has the molecular formula C30H50N3O9 and a molecular weight of 596.74 g/mol.

Molecular Properties

Compound NameCID 169012650
PubChem CID169012650
Molecular FormulaC30H50N3O9
Molecular Weight596.74 g/mol
Exact Mass596.35
IUPAC Name—
SMILESCC1(C)CC(OC(=O)CC(C(=O)OC2CC(C)(C)N([O])C(C)(C)C2)C(=O)OC2CC(C)(C)N([O])C(C)(C)C2)CCN1[O]
InChIInChI=1S/C30H50N3O9/c1-26(2)14-19(11-12-31(26)37)40-23(34)13-22(24(35)41-20-15-27(3,4)32(38)28(5,6)16-20)25(36)42-21-17-29(7,8)33(39)30(9,10)18-21/h19-22H,11-18H2,1-10H3
InChIKeyNHIZQCYQDFNDRN-UHFFFAOYSA-N
XLogP3.94
TPSA148.32 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.74
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 169012650?
The IUPAC name of CID 169012650 (CID 169012650) is not available.
What is the SMILES notation for CID 169012650?
The canonical SMILES for CID 169012650 is CC1(C)CC(OC(=O)CC(C(=O)OC2CC(C)(C)N([O])C(C)(C)C2)C(=O)OC2CC(C)(C)N([O])C(C)(C)C2)CCN1[O].
What is the InChIKey of CID 169012650?
The InChIKey is NHIZQCYQDFNDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50N3O9/c1-26(2)14-19(11-12-31(26)37)40-23(34)13-22(24(35)41-20-15-27(3,4)32(38)28(5,6)16-20)25(36)42-21-17-29(7,8)33(39)30(9,10)18-21/h19-22H,11-18H2,1-10H3.
What are the key properties of CID 169012650?
CID 169012650 has a molecular weight of 596.74 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169012650 is sourced from PubChem (CID 169012650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).