N-[(7S)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-2-methylpyrrolidine-1-carboxamide

C27H32N4O8 — CID 67844854

About N-[(7S)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-2-methylpyrrolidine-1-carboxamide

N-[(7S)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-2-methylpyrrolidine-1-carboxamide (PubChem CID 67844854) has the molecular formula C27H32N4O8 and a molecular weight of 540.57 g/mol. Its IUPAC name is N-[(7S)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-2-methylpyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(7S)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-2-methylpyrrolidine-1-carboxamide
• PubChem CID: 67844854
• Molecular Formula: C27H32N4O8
• Molecular Weight: 540.57 g/mol
• Exact Mass: 540.22
• IUPAC Name: N-[(7S)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-2-methylpyrrolidine-1-carboxamide
• SMILES: CC1CCCN1C(=O)Nc1ccc2c(c1O)C(O)=C1C(=O)C3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3CC1C2
• InChI: InChI=1S/C27H32N4O8/c1-11-5-4-8-31(11)26(38)29-15-7-6-12-9-13-10-14-19(30(2)3)22(34)18(25(28)37)24(36)27(14,39)23(35)17(13)21(33)16(12)20(15)32/h6-7,11,13-14,19,32-33,36,39H,4-5,8-10H2,1-3H3,(H2,28,37)(H,29,38)/t11?,13?,14?,19-,27?/m0/s1
• InChIKey: FYXKUVFPAJJWAZ-VMFRYICQSA-N
• XLogP: 0.98
• TPSA: 193.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.57
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(7S)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-2-methylpyrrolidine-1-carboxamide?

The IUPAC name of N-[(7S)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-2-methylpyrrolidine-1-carboxamide (CID 67844854) is N-[(7S)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-2-methylpyrrolidine-1-carboxamide.

What is the SMILES notation for N-[(7S)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-2-methylpyrrolidine-1-carboxamide?

The canonical SMILES for N-[(7S)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-2-methylpyrrolidine-1-carboxamide is CC1CCCN1C(=O)Nc1ccc2c(c1O)C(O)=C1C(=O)C3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3CC1C2.

What is the InChIKey of N-[(7S)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-2-methylpyrrolidine-1-carboxamide?

The InChIKey is FYXKUVFPAJJWAZ-VMFRYICQSA-N. The full InChI is InChI=1S/C27H32N4O8/c1-11-5-4-8-31(11)26(38)29-15-7-6-12-9-13-10-14-19(30(2)3)22(34)18(25(28)37)24(36)27(14,39)23(35)17(13)21(33)16(12)20(15)32/h6-7,11,13-14,19,32-33,36,39H,4-5,8-10H2,1-3H3,(H2,28,37)(H,29,38)/t11?,13?,14?,19-,27?/m0/s1.

What are the key properties of N-[(7S)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-2-methylpyrrolidine-1-carboxamide?

N-[(7S)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-2-methylpyrrolidine-1-carboxamide has a molecular weight of 540.57 g/mol, XLogP of 0.98, 3 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(7S)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-2-methylpyrrolidine-1-carboxamide is sourced from PubChem (CID 67844854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).