(4S)-9-(2-bromopropanoylamino)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride

C24H28BrCl2N3O8 — CID 70193199

About (4S)-9-(2-bromopropanoylamino)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride

(4S)-9-(2-bromopropanoylamino)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride (PubChem CID 70193199) has the molecular formula C24H28BrCl2N3O8 and a molecular weight of 637.31 g/mol. Its IUPAC name is (4S)-9-(2-bromopropanoylamino)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: (4S)-9-(2-bromopropanoylamino)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride
• PubChem CID: 70193199
• Molecular Formula: C24H28BrCl2N3O8
• Molecular Weight: 637.31 g/mol
• Exact Mass: 635.04
• IUPAC Name: (4S)-9-(2-bromopropanoylamino)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride
• SMILES: CC(Br)C(=O)Nc1ccc2c(c1O)C(O)=C1C(=O)C3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3CC1C2.Cl.Cl
• InChI: InChI=1S/C24H26BrN3O8.2ClH/c1-8(25)23(35)27-12-5-4-9-6-10-7-11-16(28(2)3)19(31)15(22(26)34)21(33)24(11,36)20(32)14(10)18(30)13(9)17(12)29;;/h4-5,8,10-11,16,29-30,33,36H,6-7H2,1-3H3,(H2,26,34)(H,27,35);2*1H/t8?,10?,11?,16-,24?;;/m0../s1
• InChIKey: GTIWQPUBMJNVFD-HLSGXURISA-N
• XLogP: 1.53
• TPSA: 190.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.31
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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)-9-(2-bromopropanoylamino)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride?

The IUPAC name of (4S)-9-(2-bromopropanoylamino)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride (CID 70193199) is (4S)-9-(2-bromopropanoylamino)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride.

What is the SMILES notation for (4S)-9-(2-bromopropanoylamino)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride?

The canonical SMILES for (4S)-9-(2-bromopropanoylamino)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride is CC(Br)C(=O)Nc1ccc2c(c1O)C(O)=C1C(=O)C3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3CC1C2.Cl.Cl.

What is the InChIKey of (4S)-9-(2-bromopropanoylamino)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride?

The InChIKey is GTIWQPUBMJNVFD-HLSGXURISA-N. The full InChI is InChI=1S/C24H26BrN3O8.2ClH/c1-8(25)23(35)27-12-5-4-9-6-10-7-11-16(28(2)3)19(31)15(22(26)34)21(33)24(11,36)20(32)14(10)18(30)13(9)17(12)29;;/h4-5,8,10-11,16,29-30,33,36H,6-7H2,1-3H3,(H2,26,34)(H,27,35);2*1H/t8?,10?,11?,16-,24?;;/m0../s1.

What are the key properties of (4S)-9-(2-bromopropanoylamino)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride?

(4S)-9-(2-bromopropanoylamino)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride has a molecular weight of 637.31 g/mol, XLogP of 1.53, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-9-(2-bromopropanoylamino)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride is sourced from PubChem (CID 70193199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).