(1R,4S,7S,9R)-9-[(1R,4S,7S,9R)-3,6-dioxo-4-(thiophen-2-ylmethyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-(thiophen-2-ylmethyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione

C36H32N6O4S2 — CID 11765103

About (1R,4S,7S,9R)-9-[(1R,4S,7S,9R)-3,6-dioxo-4-(thiophen-2-ylmethyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-(thiophen-2-ylmethyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione

(1R,4S,7S,9R)-9-[(1R,4S,7S,9R)-3,6-dioxo-4-(thiophen-2-ylmethyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-(thiophen-2-ylmethyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione (PubChem CID 11765103) has the molecular formula C36H32N6O4S2 and a molecular weight of 676.82 g/mol. Its IUPAC name is (1R,4S,7S,9R)-9-[(1R,4S,7S,9R)-3,6-dioxo-4-(thiophen-2-ylmethyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-(thiophen-2-ylmethyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione.

Molecular Properties

• Compound Name: (1R,4S,7S,9R)-9-[(1R,4S,7S,9R)-3,6-dioxo-4-(thiophen-2-ylmethyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-(thiophen-2-ylmethyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
• PubChem CID: 11765103
• Molecular Formula: C36H32N6O4S2
• Molecular Weight: 676.82 g/mol
• Exact Mass: 676.19
• IUPAC Name: (1R,4S,7S,9R)-9-[(1R,4S,7S,9R)-3,6-dioxo-4-(thiophen-2-ylmethyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-(thiophen-2-ylmethyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
• SMILES: O=C1N[C@@H](Cc2cccs2)C(=O)N2[C@H]3Nc4ccccc4[C@@]3([C@]34C[C@H]5C(=O)N[C@@H](Cc6cccs6)C(=O)N5[C@H]3Nc3ccccc34)C[C@@H]12
• InChI: InChI=1S/C36H32N6O4S2/c43-29-27-17-35(21-9-1-3-11-23(21)39-33(35)41(27)31(45)25(37-29)15-19-7-5-13-47-19)36-18-28-30(44)38-26(16-20-8-6-14-48-20)32(46)42(28)34(36)40-24-12-4-2-10-22(24)36/h1-14,25-28,33-34,39-40H,15-18H2,(H,37,43)(H,38,44)/t25-,26-,27-,28-,33+,34+,35-,36-/m0/s1
• InChIKey: YIZDINXMVMHDJP-CXPFJZPTSA-N
• XLogP: 3.17
• TPSA: 122.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	676.82
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1R,4S,7S,9R)-9-[(1R,4S,7S,9R)-3,6-dioxo-4-(thiophen-2-ylmethyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-(thiophen-2-ylmethyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?

The IUPAC name of (1R,4S,7S,9R)-9-[(1R,4S,7S,9R)-3,6-dioxo-4-(thiophen-2-ylmethyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-(thiophen-2-ylmethyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione (CID 11765103) is (1R,4S,7S,9R)-9-[(1R,4S,7S,9R)-3,6-dioxo-4-(thiophen-2-ylmethyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-(thiophen-2-ylmethyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione.

What is the SMILES notation for (1R,4S,7S,9R)-9-[(1R,4S,7S,9R)-3,6-dioxo-4-(thiophen-2-ylmethyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-(thiophen-2-ylmethyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?

The canonical SMILES for (1R,4S,7S,9R)-9-[(1R,4S,7S,9R)-3,6-dioxo-4-(thiophen-2-ylmethyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-(thiophen-2-ylmethyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione is O=C1N[C@@H](Cc2cccs2)C(=O)N2[C@H]3Nc4ccccc4[C@@]3([C@]34C[C@H]5C(=O)N[C@@H](Cc6cccs6)C(=O)N5[C@H]3Nc3ccccc34)C[C@@H]12.

What is the InChIKey of (1R,4S,7S,9R)-9-[(1R,4S,7S,9R)-3,6-dioxo-4-(thiophen-2-ylmethyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-(thiophen-2-ylmethyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?

The InChIKey is YIZDINXMVMHDJP-CXPFJZPTSA-N. The full InChI is InChI=1S/C36H32N6O4S2/c43-29-27-17-35(21-9-1-3-11-23(21)39-33(35)41(27)31(45)25(37-29)15-19-7-5-13-47-19)36-18-28-30(44)38-26(16-20-8-6-14-48-20)32(46)42(28)34(36)40-24-12-4-2-10-22(24)36/h1-14,25-28,33-34,39-40H,15-18H2,(H,37,43)(H,38,44)/t25-,26-,27-,28-,33+,34+,35-,36-/m0/s1.

What are the key properties of (1R,4S,7S,9R)-9-[(1R,4S,7S,9R)-3,6-dioxo-4-(thiophen-2-ylmethyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-(thiophen-2-ylmethyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?

(1R,4S,7S,9R)-9-[(1R,4S,7S,9R)-3,6-dioxo-4-(thiophen-2-ylmethyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-(thiophen-2-ylmethyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione has a molecular weight of 676.82 g/mol, XLogP of 3.17, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4S,7S,9R)-9-[(1R,4S,7S,9R)-3,6-dioxo-4-(thiophen-2-ylmethyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-(thiophen-2-ylmethyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione is sourced from PubChem (CID 11765103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).