(4S,5S,6R,12aR)-4-(dimethylamino)-9-[[(2S)-3-(4-fluorophenyl)-2-(methylamino)propanoyl]amino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C32H35FN4O9 — CID 54727406

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

(4S,5S,6R,12aR)-4-(dimethylamino)-9-[[(2S)-3-(4-fluorophenyl)-2-(methylamino)propanoyl]amino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54727406) has the molecular formula C32H35FN4O9 and a molecular weight of 638.65 g/mol. Its IUPAC name is (4S,5S,6R,12aR)-4-(dimethylamino)-9-[[(2S)-3-(4-fluorophenyl)-2-(methylamino)propanoyl]amino]-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,5S,6R,12aR)-4-(dimethylamino)-9-[[(2S)-3-(4-fluorophenyl)-2-(methylamino)propanoyl]amino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 54727406
• Molecular Formula: C32H35FN4O9
• Molecular Weight: 638.65 g/mol
• Exact Mass: 638.24
• IUPAC Name: (4S,5S,6R,12aR)-4-(dimethylamino)-9-[[(2S)-3-(4-fluorophenyl)-2-(methylamino)propanoyl]amino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN[C@@H](Cc1ccc(F)cc1)C(=O)Nc1ccc2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3C(O)C1[C@H]2C
• InChI: InChI=1S/C32H35FN4O9/c1-12-15-9-10-16(36-31(45)17(35-2)11-13-5-7-14(33)8-6-13)24(38)19(15)25(39)20-18(12)26(40)22-23(37(3)4)27(41)21(30(34)44)29(43)32(22,46)28(20)42/h5-10,12,17-18,22-23,26,35,38-40,43,46H,11H2,1-4H3,(H2,34,44)(H,36,45)/t12-,17-,18?,22?,23-,26?,32-/m0/s1
• InChIKey: BDPDUHIEWIRKFQ-RCEWXAFBSA-N
• XLogP: 0.40
• TPSA: 222.75 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	638.65
LogP ≤ 5	0.40
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,5S,6R,12aR)-4-(dimethylamino)-9-[[(2S)-3-(4-fluorophenyl)-2-(methylamino)propanoyl]amino]-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,5S,6R,12aR)-4-(dimethylamino)-9-[[(2S)-3-(4-fluorophenyl)-2-(methylamino)propanoyl]amino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54727406) is (4S,5S,6R,12aR)-4-(dimethylamino)-9-[[(2S)-3-(4-fluorophenyl)-2-(methylamino)propanoyl]amino]-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,5S,6R,12aR)-4-(dimethylamino)-9-[[(2S)-3-(4-fluorophenyl)-2-(methylamino)propanoyl]amino]-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,5S,6R,12aR)-4-(dimethylamino)-9-[[(2S)-3-(4-fluorophenyl)-2-(methylamino)propanoyl]amino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN[C@@H](Cc1ccc(F)cc1)C(=O)Nc1ccc2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3C(O)C1[C@H]2C.

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

The InChIKey is BDPDUHIEWIRKFQ-RCEWXAFBSA-N. The full InChI is InChI=1S/C32H35FN4O9/c1-12-15-9-10-16(36-31(45)17(35-2)11-13-5-7-14(33)8-6-13)24(38)19(15)25(39)20-18(12)26(40)22-23(37(3)4)27(41)21(30(34)44)29(43)32(22,46)28(20)42/h5-10,12,17-18,22-23,26,35,38-40,43,46H,11H2,1-4H3,(H2,34,44)(H,36,45)/t12-,17-,18?,22?,23-,26?,32-/m0/s1.

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

(4S,5S,6R,12aR)-4-(dimethylamino)-9-[[(2S)-3-(4-fluorophenyl)-2-(methylamino)propanoyl]amino]-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 638.65 g/mol, XLogP of 0.40, 7 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S,6R,12aR)-4-(dimethylamino)-9-[[(2S)-3-(4-fluorophenyl)-2-(methylamino)propanoyl]amino]-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 54727406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).