(4S)-9-[(2-bromo-3-hydroxypropanoyl)amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C25H28BrN3O10 — CID 67550853

About (4S)-9-[(2-bromo-3-hydroxypropanoyl)amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S)-9-[(2-bromo-3-hydroxypropanoyl)amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 67550853) has the molecular formula C25H28BrN3O10 and a molecular weight of 610.41 g/mol. Its IUPAC name is (4S)-9-[(2-bromo-3-hydroxypropanoyl)amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S)-9-[(2-bromo-3-hydroxypropanoyl)amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 67550853
• Molecular Formula: C25H28BrN3O10
• Molecular Weight: 610.41 g/mol
• Exact Mass: 609.10
• IUPAC Name: (4S)-9-[(2-bromo-3-hydroxypropanoyl)amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CC1c2ccc(NC(=O)C(Br)CO)c(O)c2C(O)=C2C(=O)C3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3C(O)C21
• InChI: InChI=1S/C25H28BrN3O10/c1-7-8-4-5-10(28-24(38)9(26)6-30)17(31)12(8)18(32)13-11(7)19(33)15-16(29(2)3)20(34)14(23(27)37)22(36)25(15,39)21(13)35/h4-5,7,9,11,15-16,19,30-33,36,39H,6H2,1-3H3,(H2,27,37)(H,28,38)/t7?,9?,11?,15?,16-,19?,25?/m0/s1
• InChIKey: FQHVTNBLAUGYAH-TWQVDODCSA-N
• XLogP: -0.81
• TPSA: 230.95 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	610.41
LogP ≤ 5	-0.81
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

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-bromo-3-hydroxypropanoyl)amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S)-9-[(2-bromo-3-hydroxypropanoyl)amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 67550853) is (4S)-9-[(2-bromo-3-hydroxypropanoyl)amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S)-9-[(2-bromo-3-hydroxypropanoyl)amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S)-9-[(2-bromo-3-hydroxypropanoyl)amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC1c2ccc(NC(=O)C(Br)CO)c(O)c2C(O)=C2C(=O)C3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3C(O)C21.

What is the InChIKey of (4S)-9-[(2-bromo-3-hydroxypropanoyl)amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is FQHVTNBLAUGYAH-TWQVDODCSA-N. The full InChI is InChI=1S/C25H28BrN3O10/c1-7-8-4-5-10(28-24(38)9(26)6-30)17(31)12(8)18(32)13-11(7)19(33)15-16(29(2)3)20(34)14(23(27)37)22(36)25(15,39)21(13)35/h4-5,7,9,11,15-16,19,30-33,36,39H,6H2,1-3H3,(H2,27,37)(H,28,38)/t7?,9?,11?,15?,16-,19?,25?/m0/s1.

What are the key properties of (4S)-9-[(2-bromo-3-hydroxypropanoyl)amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4S)-9-[(2-bromo-3-hydroxypropanoyl)amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 610.41 g/mol, XLogP of -0.81, 5 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-9-[(2-bromo-3-hydroxypropanoyl)amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 67550853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).