(4R,4aR,5aS,12aR)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide

C29H41N5O8 — CID 91047821

About (4R,4aR,5aS,12aR)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide

(4R,4aR,5aS,12aR)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide (PubChem CID 91047821) has the molecular formula C29H41N5O8 and a molecular weight of 587.67 g/mol. Its IUPAC name is (4R,4aR,5aS,12aR)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4R,4aR,5aS,12aR)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
• PubChem CID: 91047821
• Molecular Formula: C29H41N5O8
• Molecular Weight: 587.67 g/mol
• Exact Mass: 587.30
• IUPAC Name: (4R,4aR,5aS,12aR)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
• SMILES: CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1C[C@@H]1C[C@@H]3[C@@H](N(C)C)C(O)C(C(N)=O)C(=O)[C@]3(O)C(=O)C1C2=O
• InChI: InChI=1S/C29H41N5O8/c1-28(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-21(34(6)7)24(38)20(27(30)41)26(40)29(14,42)25(39)18(12)23(37)19(13)22(15)36/h10,12,14,18,20-21,24,31,36,38,42H,8-9,11H2,1-7H3,(H2,30,41)(H,32,35)/t12-,14-,18?,20?,21-,24?,29-/m1/s1
• InChIKey: PWXBKZJWAUDKLG-WLRCPGLQSA-N
• XLogP: -0.95
• TPSA: 202.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	587.67
LogP ≤ 5	-0.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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 (4R,4aR,5aS,12aR)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?

The IUPAC name of (4R,4aR,5aS,12aR)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide (CID 91047821) is (4R,4aR,5aS,12aR)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide.

What is the SMILES notation for (4R,4aR,5aS,12aR)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?

The canonical SMILES for (4R,4aR,5aS,12aR)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide is CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1C[C@@H]1C[C@@H]3[C@@H](N(C)C)C(O)C(C(N)=O)C(=O)[C@]3(O)C(=O)C1C2=O.

What is the InChIKey of (4R,4aR,5aS,12aR)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?

The InChIKey is PWXBKZJWAUDKLG-WLRCPGLQSA-N. The full InChI is InChI=1S/C29H41N5O8/c1-28(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-21(34(6)7)24(38)20(27(30)41)26(40)29(14,42)25(39)18(12)23(37)19(13)22(15)36/h10,12,14,18,20-21,24,31,36,38,42H,8-9,11H2,1-7H3,(H2,30,41)(H,32,35)/t12-,14-,18?,20?,21-,24?,29-/m1/s1.

What are the key properties of (4R,4aR,5aS,12aR)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?

(4R,4aR,5aS,12aR)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide has a molecular weight of 587.67 g/mol, XLogP of -0.95, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aR,5aS,12aR)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide is sourced from PubChem (CID 91047821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).