CID 168726740

C28H35N3O4S — CID 168726740

IUPAC—
SMILESCS(=O)(=O)Nc1ccc2c(c1)C1(CCC3(CC3)CC1)CN2C(=O)c1cccc([C@H](O)C2CCCC2)n1
InChIInChI=1S/C28H35N3O4S/c1-36(34,35)30-20-9-10-24-21(17-20)28(15-13-27(11-12-27)14-16-28)18-31(24)26(33)23-8-4-7-22(29-23)25(32)19-5-2-3-6-19/h4,7-10,17,19,25,30,32H,2-3,5-6,11-16,18H2,1H3/t25-/m1/s1
InChIKeyMVZMNMLZSDEJLX-RUZDIDTESA-N
MW509.67 g/mol
LogP4.93
Rot. Bonds5

About CID 168726740

CID 168726740 (PubChem CID 168726740) has the molecular formula C28H35N3O4S and a molecular weight of 509.67 g/mol.

Molecular Properties

Compound NameCID 168726740
PubChem CID168726740
Molecular FormulaC28H35N3O4S
Molecular Weight509.67 g/mol
Exact Mass509.23
IUPAC Name—
SMILESCS(=O)(=O)Nc1ccc2c(c1)C1(CCC3(CC3)CC1)CN2C(=O)c1cccc([C@H](O)C2CCCC2)n1
InChIInChI=1S/C28H35N3O4S/c1-36(34,35)30-20-9-10-24-21(17-20)28(15-13-27(11-12-27)14-16-28)18-31(24)26(33)23-8-4-7-22(29-23)25(32)19-5-2-3-6-19/h4,7-10,17,19,25,30,32H,2-3,5-6,11-16,18H2,1H3/t25-/m1/s1
InChIKeyMVZMNMLZSDEJLX-RUZDIDTESA-N
XLogP4.93
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.67
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of CID 168726740?
The IUPAC name of CID 168726740 (CID 168726740) is not available.
What is the SMILES notation for CID 168726740?
The canonical SMILES for CID 168726740 is CS(=O)(=O)Nc1ccc2c(c1)C1(CCC3(CC3)CC1)CN2C(=O)c1cccc([C@H](O)C2CCCC2)n1.
What is the InChIKey of CID 168726740?
The InChIKey is MVZMNMLZSDEJLX-RUZDIDTESA-N. The full InChI is InChI=1S/C28H35N3O4S/c1-36(34,35)30-20-9-10-24-21(17-20)28(15-13-27(11-12-27)14-16-28)18-31(24)26(33)23-8-4-7-22(29-23)25(32)19-5-2-3-6-19/h4,7-10,17,19,25,30,32H,2-3,5-6,11-16,18H2,1H3/t25-/m1/s1.
What are the key properties of CID 168726740?
CID 168726740 has a molecular weight of 509.67 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168726740 is sourced from PubChem (CID 168726740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).