(4S,12aS)-4-(dimethylamino)-9-[[2-[ethyl(methyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C34H37F3N4O8 — CID 57301148

About (4S,12aS)-4-(dimethylamino)-9-[[2-[ethyl(methyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,12aS)-4-(dimethylamino)-9-[[2-[ethyl(methyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 57301148) has the molecular formula C34H37F3N4O8 and a molecular weight of 686.68 g/mol. Its IUPAC name is (4S,12aS)-4-(dimethylamino)-9-[[2-[ethyl(methyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,12aS)-4-(dimethylamino)-9-[[2-[ethyl(methyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 57301148
• Molecular Formula: C34H37F3N4O8
• Molecular Weight: 686.68 g/mol
• Exact Mass: 686.26
• IUPAC Name: (4S,12aS)-4-(dimethylamino)-9-[[2-[ethyl(methyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CCN(C)C(Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)C3CC1C2
• InChI: InChI=1S/C34H37F3N4O8/c1-5-41(4)21(12-15-6-9-18(10-7-15)34(35,36)37)32(48)39-20-11-8-16-13-17-14-19-25(40(2)3)28(44)24(31(38)47)30(46)33(19,49)29(45)23(17)27(43)22(16)26(20)42/h6-11,17,19,21,23-25,42,49H,5,12-14H2,1-4H3,(H2,38,47)(H,39,48)/t17?,19?,21?,23?,24?,25-,33-/m0/s1
• InChIKey: XRNIKTRDMIHPDL-YQPLWXSUSA-N
• XLogP: 1.39
• TPSA: 187.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	686.68
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,12aS)-4-(dimethylamino)-9-[[2-[ethyl(methyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4S,12aS)-4-(dimethylamino)-9-[[2-[ethyl(methyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 57301148) is (4S,12aS)-4-(dimethylamino)-9-[[2-[ethyl(methyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,12aS)-4-(dimethylamino)-9-[[2-[ethyl(methyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,12aS)-4-(dimethylamino)-9-[[2-[ethyl(methyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CCN(C)C(Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)C3CC1C2.

What is the InChIKey of (4S,12aS)-4-(dimethylamino)-9-[[2-[ethyl(methyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is XRNIKTRDMIHPDL-YQPLWXSUSA-N. The full InChI is InChI=1S/C34H37F3N4O8/c1-5-41(4)21(12-15-6-9-18(10-7-15)34(35,36)37)32(48)39-20-11-8-16-13-17-14-19-25(40(2)3)28(44)24(31(38)47)30(46)33(19,49)29(45)23(17)27(43)22(16)26(20)42/h6-11,17,19,21,23-25,42,49H,5,12-14H2,1-4H3,(H2,38,47)(H,39,48)/t17?,19?,21?,23?,24?,25-,33-/m0/s1.

What are the key properties of (4S,12aS)-4-(dimethylamino)-9-[[2-[ethyl(methyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4S,12aS)-4-(dimethylamino)-9-[[2-[ethyl(methyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 686.68 g/mol, XLogP of 1.39, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,12aS)-4-(dimethylamino)-9-[[2-[ethyl(methyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 57301148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).