(4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide

C31H28FN7O6S — CID 91334180

About (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide (PubChem CID 91334180) has the molecular formula C31H28FN7O6S and a molecular weight of 645.67 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
• PubChem CID: 91334180
• Molecular Formula: C31H28FN7O6S
• Molecular Weight: 645.67 g/mol
• Exact Mass: 645.18
• IUPAC Name: (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
• SMILES: CN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(C#N)C(=O)C3C(=O)c4c(ccc(Nc5nc(-c6ccc(F)cc6)cs5)c4O)C[C@@]3(N)C[C@@]12N
• InChI: InChI=1S/C31H28FN7O6S/c1-39(2)24-23(42)19(27(34)45)25(43)30(12-33)26(44)20-22(41)18-14(9-29(20,35)11-31(24,30)36)5-8-16(21(18)40)37-28-38-17(10-46-28)13-3-6-15(32)7-4-13/h3-8,10,19-20,24,40H,9,11,35-36H2,1-2H3,(H2,34,45)(H,37,38)/t19?,20?,24-,29-,30+,31-/m1/s1
• InChIKey: ICVQIYPLXOMMQD-NTVPZWSTSA-N
• XLogP: 0.81
• TPSA: 235.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.67
LogP ≤ 5	0.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide (CID 91334180) is (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(C#N)C(=O)C3C(=O)c4c(ccc(Nc5nc(-c6ccc(F)cc6)cs5)c4O)C[C@@]3(N)C[C@@]12N.

What is the InChIKey of (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide?

The InChIKey is ICVQIYPLXOMMQD-NTVPZWSTSA-N. The full InChI is InChI=1S/C31H28FN7O6S/c1-39(2)24-23(42)19(27(34)45)25(43)30(12-33)26(44)20-22(41)18-14(9-29(20,35)11-31(24,30)36)5-8-16(21(18)40)37-28-38-17(10-46-28)13-3-6-15(32)7-4-13/h3-8,10,19-20,24,40H,9,11,35-36H2,1-2H3,(H2,34,45)(H,37,38)/t19?,20?,24-,29-,30+,31-/m1/s1.

What are the key properties of (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide?

(4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide has a molecular weight of 645.67 g/mol, XLogP of 0.81, 5 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide is sourced from PubChem (CID 91334180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).