(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-7-(5-methylthiophen-2-yl)-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide

C27H27N5O6S — CID 59995458

About (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-7-(5-methylthiophen-2-yl)-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-7-(5-methylthiophen-2-yl)-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide (PubChem CID 59995458) has the molecular formula C27H27N5O6S and a molecular weight of 549.61 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-7-(5-methylthiophen-2-yl)-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-7-(5-methylthiophen-2-yl)-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
• PubChem CID: 59995458
• Molecular Formula: C27H27N5O6S
• Molecular Weight: 549.61 g/mol
• Exact Mass: 549.17
• IUPAC Name: (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-7-(5-methylthiophen-2-yl)-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
• SMILES: Cc1ccc(-c2ccc(O)c3c2C[C@@]2(N)C[C@@]4(N)[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(C#N)C(=O)C2=C3O)s1
• InChI: InChI=1S/C27H27N5O6S/c1-11-4-7-15(39-11)12-5-6-14(33)16-13(12)8-25(30)9-27(31)21(32(2)3)20(35)17(24(29)38)22(36)26(27,10-28)23(37)18(25)19(16)34/h4-7,21,33-34,36H,8-9,30-31H2,1-3H3,(H2,29,38)/t21-,25-,26+,27-/m1/s1
• InChIKey: QGJAUJGBSPKYAM-ORZNUPDKSA-N
• XLogP: 0.94
• TPSA: 216.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	549.61
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-7-(5-methylthiophen-2-yl)-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-7-(5-methylthiophen-2-yl)-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide (CID 59995458) is (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-7-(5-methylthiophen-2-yl)-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-7-(5-methylthiophen-2-yl)-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-7-(5-methylthiophen-2-yl)-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide is Cc1ccc(-c2ccc(O)c3c2C[C@@]2(N)C[C@@]4(N)[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(C#N)C(=O)C2=C3O)s1.

What is the InChIKey of (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-7-(5-methylthiophen-2-yl)-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?

The InChIKey is QGJAUJGBSPKYAM-ORZNUPDKSA-N. The full InChI is InChI=1S/C27H27N5O6S/c1-11-4-7-15(39-11)12-5-6-14(33)16-13(12)8-25(30)9-27(31)21(32(2)3)20(35)17(24(29)38)22(36)26(27,10-28)23(37)18(25)19(16)34/h4-7,21,33-34,36H,8-9,30-31H2,1-3H3,(H2,29,38)/t21-,25-,26+,27-/m1/s1.

What are the key properties of (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-7-(5-methylthiophen-2-yl)-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?

(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-7-(5-methylthiophen-2-yl)-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide has a molecular weight of 549.61 g/mol, XLogP of 0.94, 3 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-7-(5-methylthiophen-2-yl)-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 59995458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).