N-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl]-2-sulfanylacetamide;(5R,8S,11S)-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione

C44H59N9O9S5 — CID 159368178

About N-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl]-2-sulfanylacetamide;(5R,8S,11S)-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione

N-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl]-2-sulfanylacetamide;(5R,8S,11S)-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione (PubChem CID 159368178) has the molecular formula C44H59N9O9S5 and a molecular weight of 1018.34 g/mol. Its IUPAC name is N-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl]-2-sulfanylacetamide;(5R,8S,11S)-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione.

Molecular Properties

• Compound Name: N-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl]-2-sulfanylacetamide;(5R,8S,11S)-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione
• PubChem CID: 159368178
• Molecular Formula: C44H59N9O9S5
• Molecular Weight: 1018.34 g/mol
• Exact Mass: 1017.30
• IUPAC Name: N-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl]-2-sulfanylacetamide;(5R,8S,11S)-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione
• SMILES: CC(C)[C@@H]1NC(=O)[C@@H]2CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O.CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)C2=CCC(=N2)CNC(=O)C[C@@H](/C=C/CCNC(=O)CS)OC1=O
• InChI: InChI=1S/C24H33N5O5S2.C20H26N4O4S3/c1-14(2)20-22(32)34-16(6-4-5-9-25-19(31)12-35)10-18(30)26-11-15-7-8-17(27-15)21-29-24(3,13-36-21)23(33)28-20;1-11(2)17-20(27)28-12(5-3-4-6-29)7-15(25)21-8-16-22-14(10-30-16)19-23-13(9-31-19)18(26)24-17/h4,6,8,14,16,20,35H,5,7,9-13H2,1-3H3,(H,25,31)(H,26,30)(H,28,33);3,5,10-13,17,29H,4,6-9H2,1-2H3,(H,21,25)(H,24,26)/b6-4+;5-3+/t16-,20+,24+;12-,13+,17+/m11/s1
• InChIKey: LJJXIQNRBQAPJH-BTABOCOFSA-N
• XLogP: 3.14
• TPSA: 248.07 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1018.34
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl]-2-sulfanylacetamide;(5R,8S,11S)-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione?

The IUPAC name of N-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl]-2-sulfanylacetamide;(5R,8S,11S)-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione (CID 159368178) is N-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl]-2-sulfanylacetamide;(5R,8S,11S)-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione.

What is the SMILES notation for N-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl]-2-sulfanylacetamide;(5R,8S,11S)-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione?

The canonical SMILES for N-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl]-2-sulfanylacetamide;(5R,8S,11S)-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione is CC(C)[C@@H]1NC(=O)[C@@H]2CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O.CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)C2=CCC(=N2)CNC(=O)C[C@@H](/C=C/CCNC(=O)CS)OC1=O.

What is the InChIKey of N-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl]-2-sulfanylacetamide;(5R,8S,11S)-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione?

The InChIKey is LJJXIQNRBQAPJH-BTABOCOFSA-N. The full InChI is InChI=1S/C24H33N5O5S2.C20H26N4O4S3/c1-14(2)20-22(32)34-16(6-4-5-9-25-19(31)12-35)10-18(30)26-11-15-7-8-17(27-15)21-29-24(3,13-36-21)23(33)28-20;1-11(2)17-20(27)28-12(5-3-4-6-29)7-15(25)21-8-16-22-14(10-30-16)19-23-13(9-31-19)18(26)24-17/h4,6,8,14,16,20,35H,5,7,9-13H2,1-3H3,(H,25,31)(H,26,30)(H,28,33);3,5,10-13,17,29H,4,6-9H2,1-2H3,(H,21,25)(H,24,26)/b6-4+;5-3+/t16-,20+,24+;12-,13+,17+/m11/s1.

What are the key properties of N-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl]-2-sulfanylacetamide;(5R,8S,11S)-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione?

N-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl]-2-sulfanylacetamide;(5R,8S,11S)-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione has a molecular weight of 1018.34 g/mol, XLogP of 3.14, 10 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl]-2-sulfanylacetamide;(5R,8S,11S)-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione is sourced from PubChem (CID 159368178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).