(4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-9-[2-[(1-methylimidazol-2-yl)methylamino]propanoylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C29H34N6O8 — CID 57035529

About (4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-9-[2-[(1-methylimidazol-2-yl)methylamino]propanoylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-9-[2-[(1-methylimidazol-2-yl)methylamino]propanoylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 57035529) has the molecular formula C29H34N6O8 and a molecular weight of 594.63 g/mol. Its IUPAC name is (4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-9-[2-[(1-methylimidazol-2-yl)methylamino]propanoylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-9-[2-[(1-methylimidazol-2-yl)methylamino]propanoylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 57035529
• Molecular Formula: C29H34N6O8
• Molecular Weight: 594.63 g/mol
• Exact Mass: 594.24
• IUPAC Name: (4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-9-[2-[(1-methylimidazol-2-yl)methylamino]propanoylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CC(NCc1nccn1C)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/C29H34N6O8/c1-12(32-11-17-31-7-8-35(17)4)28(42)33-16-6-5-13-9-14-10-15-21(34(2)3)24(38)20(27(30)41)26(40)29(15,43)25(39)19(14)23(37)18(13)22(16)36/h5-8,12,14-15,19-21,32,36,43H,9-11H2,1-4H3,(H2,30,41)(H,33,42)/t12?,14?,15?,19?,20?,21-,29-/m0/s1
• InChIKey: FDXBTVMCMUDXPC-KQPOWFOZSA-N
• XLogP: -1.28
• TPSA: 214.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.63
LogP ≤ 5	-1.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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)-10,12a-dihydroxy-9-[2-[(1-methylimidazol-2-yl)methylamino]propanoylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-9-[2-[(1-methylimidazol-2-yl)methylamino]propanoylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 57035529) is (4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-9-[2-[(1-methylimidazol-2-yl)methylamino]propanoylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-9-[2-[(1-methylimidazol-2-yl)methylamino]propanoylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-9-[2-[(1-methylimidazol-2-yl)methylamino]propanoylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CC(NCc1nccn1C)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)-10,12a-dihydroxy-9-[2-[(1-methylimidazol-2-yl)methylamino]propanoylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is FDXBTVMCMUDXPC-KQPOWFOZSA-N. The full InChI is InChI=1S/C29H34N6O8/c1-12(32-11-17-31-7-8-35(17)4)28(42)33-16-6-5-13-9-14-10-15-21(34(2)3)24(38)20(27(30)41)26(40)29(15,43)25(39)19(14)23(37)18(13)22(16)36/h5-8,12,14-15,19-21,32,36,43H,9-11H2,1-4H3,(H2,30,41)(H,33,42)/t12?,14?,15?,19?,20?,21-,29-/m0/s1.

What are the key properties of (4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-9-[2-[(1-methylimidazol-2-yl)methylamino]propanoylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-9-[2-[(1-methylimidazol-2-yl)methylamino]propanoylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 594.63 g/mol, XLogP of -1.28, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-9-[2-[(1-methylimidazol-2-yl)methylamino]propanoylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 57035529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).