(4S)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[2-(1H-imidazol-2-ylmethylamino)acetyl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C27H30N6O8 — CID 67771339

About (4S)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[2-(1H-imidazol-2-ylmethylamino)acetyl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[2-(1H-imidazol-2-ylmethylamino)acetyl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 67771339) has the molecular formula C27H30N6O8 and a molecular weight of 566.57 g/mol. Its IUPAC name is (4S)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[2-(1H-imidazol-2-ylmethylamino)acetyl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[2-(1H-imidazol-2-ylmethylamino)acetyl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 67771339
• Molecular Formula: C27H30N6O8
• Molecular Weight: 566.57 g/mol
• Exact Mass: 566.21
• IUPAC Name: (4S)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[2-(1H-imidazol-2-ylmethylamino)acetyl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(ccc(NC(=O)CNCc5ncc[nH]5)c4O)CC3CC12
• InChI: InChI=1S/C27H30N6O8/c1-33(2)20-13-8-12-7-11-3-4-14(32-16(34)10-29-9-15-30-5-6-31-15)21(35)17(11)22(36)18(12)24(38)27(13,41)25(39)19(23(20)37)26(28)40/h3-6,12-13,20,29,35-36,39,41H,7-10H2,1-2H3,(H2,28,40)(H,30,31)(H,32,34)/t12?,13?,20-,27?/m0/s1
• InChIKey: RPQWKFDFBAFGHV-SMBLCSQISA-N
• XLogP: -0.58
• TPSA: 231.20 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	566.57
LogP ≤ 5	-0.58
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

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 (4S)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[2-(1H-imidazol-2-ylmethylamino)acetyl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[2-(1H-imidazol-2-ylmethylamino)acetyl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 67771339) is (4S)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[2-(1H-imidazol-2-ylmethylamino)acetyl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for (4S)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[2-(1H-imidazol-2-ylmethylamino)acetyl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(ccc(NC(=O)CNCc5ncc[nH]5)c4O)CC3CC12.

What is the InChIKey of (4S)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[2-(1H-imidazol-2-ylmethylamino)acetyl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is RPQWKFDFBAFGHV-SMBLCSQISA-N. The full InChI is InChI=1S/C27H30N6O8/c1-33(2)20-13-8-12-7-11-3-4-14(32-16(34)10-29-9-15-30-5-6-31-15)21(35)17(11)22(36)18(12)24(38)27(13,41)25(39)19(23(20)37)26(28)40/h3-6,12-13,20,29,35-36,39,41H,7-10H2,1-2H3,(H2,28,40)(H,30,31)(H,32,34)/t12?,13?,20-,27?/m0/s1.

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

(4S)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[2-(1H-imidazol-2-ylmethylamino)acetyl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 566.57 g/mol, XLogP of -0.58, 7 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[2-(1H-imidazol-2-ylmethylamino)acetyl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 67771339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).