CID 58544804

C22H35N4O4S — CID 58544804

IUPAC—
SMILESC[CH]C(=O)CC(Cc1cnc[nH]1)C(=O)CC(CC(C)C)C(=O)NC(CCSC)C(N)=O
InChIInChI=1S/C22H35N4O4S/c1-5-18(27)10-15(9-17-12-24-13-25-17)20(28)11-16(8-14(2)3)22(30)26-19(21(23)29)6-7-31-4/h5,12-16,19H,6-11H2,1-4H3,(H2,23,29)(H,24,25)(H,26,30)
InChIKeyHKLTVMKSVBSOKD-UHFFFAOYSA-N
MW451.61 g/mol
LogP2.10
Rot. Bonds16

About CID 58544804

CID 58544804 (PubChem CID 58544804) has the molecular formula C22H35N4O4S and a molecular weight of 451.61 g/mol.

Molecular Properties

Compound NameCID 58544804
PubChem CID58544804
Molecular FormulaC22H35N4O4S
Molecular Weight451.61 g/mol
Exact Mass451.24
IUPAC Name—
SMILESC[CH]C(=O)CC(Cc1cnc[nH]1)C(=O)CC(CC(C)C)C(=O)NC(CCSC)C(N)=O
InChIInChI=1S/C22H35N4O4S/c1-5-18(27)10-15(9-17-12-24-13-25-17)20(28)11-16(8-14(2)3)22(30)26-19(21(23)29)6-7-31-4/h5,12-16,19H,6-11H2,1-4H3,(H2,23,29)(H,24,25)(H,26,30)
InChIKeyHKLTVMKSVBSOKD-UHFFFAOYSA-N
XLogP2.10
TPSA135.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.61
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze CID 58544804 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 58544804?
The IUPAC name of CID 58544804 (CID 58544804) is not available.
What is the SMILES notation for CID 58544804?
The canonical SMILES for CID 58544804 is C[CH]C(=O)CC(Cc1cnc[nH]1)C(=O)CC(CC(C)C)C(=O)NC(CCSC)C(N)=O.
What is the InChIKey of CID 58544804?
The InChIKey is HKLTVMKSVBSOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N4O4S/c1-5-18(27)10-15(9-17-12-24-13-25-17)20(28)11-16(8-14(2)3)22(30)26-19(21(23)29)6-7-31-4/h5,12-16,19H,6-11H2,1-4H3,(H2,23,29)(H,24,25)(H,26,30).
What are the key properties of CID 58544804?
CID 58544804 has a molecular weight of 451.61 g/mol, XLogP of 2.10, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58544804 is sourced from PubChem (CID 58544804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).