CID 57413508

C28H24BrN3O4 — CID 57413508

IUPAC—
SMILESCCN1C(=O)[C@@]2(N[C@@H](C(=O)OC)[C@H](c3ccc(Br)cc3)[C@@]23C(=O)Nc2ccccc23)c2ccccc21
InChIInChI=1S/C28H24BrN3O4/c1-3-32-21-11-7-5-9-19(21)28(26(32)35)27(18-8-4-6-10-20(18)30-25(27)34)22(23(31-28)24(33)36-2)16-12-14-17(29)15-13-16/h4-15,22-23,31H,3H2,1-2H3,(H,30,34)/t22-,23+,27-,28-/m0/s1
InChIKeyACEZKKHXVGNSKZ-NPLHHVMXSA-N
MW546.42 g/mol
LogP3.83
Rot. Bonds3

About CID 57413508

CID 57413508 (PubChem CID 57413508) has the molecular formula C28H24BrN3O4 and a molecular weight of 546.42 g/mol.

Molecular Properties

Compound NameCID 57413508
PubChem CID57413508
Molecular FormulaC28H24BrN3O4
Molecular Weight546.42 g/mol
Exact Mass545.10
IUPAC Name—
SMILESCCN1C(=O)[C@@]2(N[C@@H](C(=O)OC)[C@H](c3ccc(Br)cc3)[C@@]23C(=O)Nc2ccccc23)c2ccccc21
InChIInChI=1S/C28H24BrN3O4/c1-3-32-21-11-7-5-9-19(21)28(26(32)35)27(18-8-4-6-10-20(18)30-25(27)34)22(23(31-28)24(33)36-2)16-12-14-17(29)15-13-16/h4-15,22-23,31H,3H2,1-2H3,(H,30,34)/t22-,23+,27-,28-/m0/s1
InChIKeyACEZKKHXVGNSKZ-NPLHHVMXSA-N
XLogP3.83
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.42
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of CID 57413508?
The IUPAC name of CID 57413508 (CID 57413508) is not available.
What is the SMILES notation for CID 57413508?
The canonical SMILES for CID 57413508 is CCN1C(=O)[C@@]2(N[C@@H](C(=O)OC)[C@H](c3ccc(Br)cc3)[C@@]23C(=O)Nc2ccccc23)c2ccccc21.
What is the InChIKey of CID 57413508?
The InChIKey is ACEZKKHXVGNSKZ-NPLHHVMXSA-N. The full InChI is InChI=1S/C28H24BrN3O4/c1-3-32-21-11-7-5-9-19(21)28(26(32)35)27(18-8-4-6-10-20(18)30-25(27)34)22(23(31-28)24(33)36-2)16-12-14-17(29)15-13-16/h4-15,22-23,31H,3H2,1-2H3,(H,30,34)/t22-,23+,27-,28-/m0/s1.
What are the key properties of CID 57413508?
CID 57413508 has a molecular weight of 546.42 g/mol, XLogP of 3.83, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57413508 is sourced from PubChem (CID 57413508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).