(4S,5S,6R)-4-amino-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide

C29H25FN4O7S — CID 88954159

About (4S,5S,6R)-4-amino-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide

(4S,5S,6R)-4-amino-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide (PubChem CID 88954159) has the molecular formula C29H25FN4O7S and a molecular weight of 592.61 g/mol. Its IUPAC name is (4S,5S,6R)-4-amino-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,5S,6R)-4-amino-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
• PubChem CID: 88954159
• Molecular Formula: C29H25FN4O7S
• Molecular Weight: 592.61 g/mol
• Exact Mass: 592.14
• IUPAC Name: (4S,5S,6R)-4-amino-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
• SMILES: C[C@H]1c2ccc(Nc3nc(-c4ccc(F)cc4)cs3)c(O)c2C(O)=C2C(=O)C3C(=O)C(C(N)=O)=C(O)[C@@H](N)C3C(O)C21
• InChI: InChI=1S/C29H25FN4O7S/c1-9-12-6-7-13(33-29-34-14(8-42-29)10-2-4-11(30)5-3-10)22(35)16(12)24(37)18-15(9)23(36)17-19(25(18)38)26(39)20(28(32)41)27(40)21(17)31/h2-9,15,17,19,21,23,35-37,40H,31H2,1H3,(H2,32,41)(H,33,34)/t9-,15?,17?,19?,21-,23?/m0/s1
• InChIKey: UQEUMPHKXJWZFG-ZRPFKQRFSA-N
• XLogP: 2.78
• TPSA: 209.09 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	592.61
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', '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,5S,6R)-4-amino-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4S,5S,6R)-4-amino-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide (CID 88954159) is (4S,5S,6R)-4-amino-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,5S,6R)-4-amino-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,5S,6R)-4-amino-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide is C[C@H]1c2ccc(Nc3nc(-c4ccc(F)cc4)cs3)c(O)c2C(O)=C2C(=O)C3C(=O)C(C(N)=O)=C(O)[C@@H](N)C3C(O)C21.

What is the InChIKey of (4S,5S,6R)-4-amino-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?

The InChIKey is UQEUMPHKXJWZFG-ZRPFKQRFSA-N. The full InChI is InChI=1S/C29H25FN4O7S/c1-9-12-6-7-13(33-29-34-14(8-42-29)10-2-4-11(30)5-3-10)22(35)16(12)24(37)18-15(9)23(36)17-19(25(18)38)26(39)20(28(32)41)27(40)21(17)31/h2-9,15,17,19,21,23,35-37,40H,31H2,1H3,(H2,32,41)(H,33,34)/t9-,15?,17?,19?,21-,23?/m0/s1.

What are the key properties of (4S,5S,6R)-4-amino-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?

(4S,5S,6R)-4-amino-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide has a molecular weight of 592.61 g/mol, XLogP of 2.78, 4 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S,6R)-4-amino-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 88954159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).