(4S,4aS,5aR,12aR)-9-[[2-(butylamino)acetyl]amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethoxy)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C28H33F3N4O9 — CID 54732654

About (4S,4aS,5aR,12aR)-9-[[2-(butylamino)acetyl]amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethoxy)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-9-[[2-(butylamino)acetyl]amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethoxy)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54732654) has the molecular formula C28H33F3N4O9 and a molecular weight of 626.59 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-9-[[2-(butylamino)acetyl]amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethoxy)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-9-[[2-(butylamino)acetyl]amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethoxy)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 54732654
• Molecular Formula: C28H33F3N4O9
• Molecular Weight: 626.59 g/mol
• Exact Mass: 626.22
• IUPAC Name: (4S,4aS,5aR,12aR)-9-[[2-(butylamino)acetyl]amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethoxy)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CCCCNCC(=O)Nc1cc(OC(F)(F)F)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2
• InChI: InChI=1S/C28H33F3N4O9/c1-4-5-6-33-10-16(36)34-14-9-15(44-28(29,30)31)12-7-11-8-13-20(35(2)3)23(39)19(26(32)42)25(41)27(13,43)24(40)17(11)22(38)18(12)21(14)37/h9,11,13,20,33,37-38,41,43H,4-8,10H2,1-3H3,(H2,32,42)(H,34,36)/t11-,13-,20-,27-/m0/s1
• InChIKey: FXRGOKOEHJEKRI-ISIOAQNYSA-N
• XLogP: 1.19
• TPSA: 211.75 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	626.59
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-9-[[2-(butylamino)acetyl]amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethoxy)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aR)-9-[[2-(butylamino)acetyl]amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethoxy)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54732654) is (4S,4aS,5aR,12aR)-9-[[2-(butylamino)acetyl]amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethoxy)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aR)-9-[[2-(butylamino)acetyl]amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethoxy)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aR)-9-[[2-(butylamino)acetyl]amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethoxy)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CCCCNCC(=O)Nc1cc(OC(F)(F)F)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2.

What is the InChIKey of (4S,4aS,5aR,12aR)-9-[[2-(butylamino)acetyl]amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethoxy)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is FXRGOKOEHJEKRI-ISIOAQNYSA-N. The full InChI is InChI=1S/C28H33F3N4O9/c1-4-5-6-33-10-16(36)34-14-9-15(44-28(29,30)31)12-7-11-8-13-20(35(2)3)23(39)19(26(32)42)25(41)27(13,43)24(40)17(11)22(38)18(12)21(14)37/h9,11,13,20,33,37-38,41,43H,4-8,10H2,1-3H3,(H2,32,42)(H,34,36)/t11-,13-,20-,27-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aR)-9-[[2-(butylamino)acetyl]amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethoxy)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4S,4aS,5aR,12aR)-9-[[2-(butylamino)acetyl]amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethoxy)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 626.59 g/mol, XLogP of 1.19, 9 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-9-[[2-(butylamino)acetyl]amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethoxy)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54732654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).