N-[(E)-3-[(5R)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,19,20-triazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]prop-2-enyl]-2-sulfanylacetamide

C23H30N4O5S3 — CID 89089400

IUPACN-[(E)-3-[(5R)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,19,20-triazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]prop-2-enyl]-2-sulfanylacetamide
SMILESCC(C)C1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CCC(=O)CC(/C=C/CNC(=O)CS)OC1=O
InChIInChI=1S/C23H30N4O5S3/c1-13(2)19-21(30)32-15(5-4-8-24-17(29)10-33)9-14(28)6-7-18-25-16(11-34-18)20-27-23(3,12-35-20)22(31)26-19/h4-5,11,13,15,19,33H,6-10,12H2,1-3H3,(H,24,29)(H,26,31)/b5-4+/t15?,19?,23-/m0/s1
InChIKeyCPEZHJWJIJALSG-IHEOMDHOSA-N
MW538.72 g/mol
LogP1.96
Rot. Bonds5

About N-[(E)-3-[(5R)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,19,20-triazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]prop-2-enyl]-2-sulfanylacetamide

N-[(E)-3-[(5R)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,19,20-triazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]prop-2-enyl]-2-sulfanylacetamide (PubChem CID 89089400) has the molecular formula C23H30N4O5S3 and a molecular weight of 538.72 g/mol. Its IUPAC name is N-[(E)-3-[(5R)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,19,20-triazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]prop-2-enyl]-2-sulfanylacetamide.

Molecular Properties

Compound NameN-[(E)-3-[(5R)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,19,20-triazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]prop-2-enyl]-2-sulfanylacetamide
PubChem CID89089400
Molecular FormulaC23H30N4O5S3
Molecular Weight538.72 g/mol
Exact Mass538.14
IUPAC NameN-[(E)-3-[(5R)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,19,20-triazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]prop-2-enyl]-2-sulfanylacetamide
SMILESCC(C)C1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CCC(=O)CC(/C=C/CNC(=O)CS)OC1=O
InChIInChI=1S/C23H30N4O5S3/c1-13(2)19-21(30)32-15(5-4-8-24-17(29)10-33)9-14(28)6-7-18-25-16(11-34-18)20-27-23(3,12-35-20)22(31)26-19/h4-5,11,13,15,19,33H,6-10,12H2,1-3H3,(H,24,29)(H,26,31)/b5-4+/t15?,19?,23-/m0/s1
InChIKeyCPEZHJWJIJALSG-IHEOMDHOSA-N
XLogP1.96
TPSA126.82 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.72
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[(5R)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,19,20-triazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]prop-2-enyl]-2-sulfanylacetamide?
The IUPAC name of N-[(E)-3-[(5R)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,19,20-triazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]prop-2-enyl]-2-sulfanylacetamide (CID 89089400) is N-[(E)-3-[(5R)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,19,20-triazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]prop-2-enyl]-2-sulfanylacetamide.
What is the SMILES notation for N-[(E)-3-[(5R)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,19,20-triazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]prop-2-enyl]-2-sulfanylacetamide?
The canonical SMILES for N-[(E)-3-[(5R)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,19,20-triazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]prop-2-enyl]-2-sulfanylacetamide is CC(C)C1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CCC(=O)CC(/C=C/CNC(=O)CS)OC1=O.
What is the InChIKey of N-[(E)-3-[(5R)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,19,20-triazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]prop-2-enyl]-2-sulfanylacetamide?
The InChIKey is CPEZHJWJIJALSG-IHEOMDHOSA-N. The full InChI is InChI=1S/C23H30N4O5S3/c1-13(2)19-21(30)32-15(5-4-8-24-17(29)10-33)9-14(28)6-7-18-25-16(11-34-18)20-27-23(3,12-35-20)22(31)26-19/h4-5,11,13,15,19,33H,6-10,12H2,1-3H3,(H,24,29)(H,26,31)/b5-4+/t15?,19?,23-/m0/s1.
What are the key properties of N-[(E)-3-[(5R)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,19,20-triazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]prop-2-enyl]-2-sulfanylacetamide?
N-[(E)-3-[(5R)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,19,20-triazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]prop-2-enyl]-2-sulfanylacetamide has a molecular weight of 538.72 g/mol, XLogP of 1.96, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[(5R)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,19,20-triazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]prop-2-enyl]-2-sulfanylacetamide is sourced from PubChem (CID 89089400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).