(4S,4aR,5aR)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide;methanol

C30H43N5O8 — CID 54735840

About (4S,4aR,5aR)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide;methanol

(4S,4aR,5aR)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide;methanol (PubChem CID 54735840) has the molecular formula C30H43N5O8 and a molecular weight of 601.70 g/mol. Its IUPAC name is (4S,4aR,5aR)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide;methanol.

Molecular Properties

• Compound Name: (4S,4aR,5aR)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide;methanol
• PubChem CID: 54735840
• Molecular Formula: C30H43N5O8
• Molecular Weight: 601.70 g/mol
• Exact Mass: 601.31
• IUPAC Name: (4S,4aR,5aR)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide;methanol
• SMILES: CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1C[C@H]1C[C@@H]3C(C(=O)C(C(N)=O)=C(O)[C@H]3N(C)C)C(=O)C1=C2O.CO
• InChI: InChI=1S/C29H39N5O7.CH4O/c1-29(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-20(25(38)18(12)24(37)19(13)23(15)36)26(39)21(28(30)41)27(40)22(14)34(6)7;1-2/h10,12,14,20,22,31,36-37,40H,8-9,11H2,1-7H3,(H2,30,41)(H,32,35);2H,1H3/t12-,14+,20?,22-;/m0./s1
• InChIKey: FCXZVTMLQRLEMR-XJGZLVKWSA-N
• XLogP: 0.85
• TPSA: 205.76 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	601.70
LogP ≤ 5	0.85
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,4aR,5aR)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide;methanol?

The IUPAC name of (4S,4aR,5aR)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide;methanol (CID 54735840) is (4S,4aR,5aR)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide;methanol.

What is the SMILES notation for (4S,4aR,5aR)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide;methanol?

The canonical SMILES for (4S,4aR,5aR)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide;methanol is CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1C[C@H]1C[C@@H]3C(C(=O)C(C(N)=O)=C(O)[C@H]3N(C)C)C(=O)C1=C2O.CO.

What is the InChIKey of (4S,4aR,5aR)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide;methanol?

The InChIKey is FCXZVTMLQRLEMR-XJGZLVKWSA-N. The full InChI is InChI=1S/C29H39N5O7.CH4O/c1-29(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-20(25(38)18(12)24(37)19(13)23(15)36)26(39)21(28(30)41)27(40)22(14)34(6)7;1-2/h10,12,14,20,22,31,36-37,40H,8-9,11H2,1-7H3,(H2,30,41)(H,32,35);2H,1H3/t12-,14+,20?,22-;/m0./s1.

What are the key properties of (4S,4aR,5aR)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide;methanol?

(4S,4aR,5aR)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide;methanol has a molecular weight of 601.70 g/mol, XLogP of 0.85, 6 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aR,5aR)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide;methanol is sourced from PubChem (CID 54735840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).