(4S,4aS,5aR,12aS)-4a,5a-diamino-7-[3-[(tert-butylcarbamoylamino)methyl]-4-ethoxyphenyl]-12a-cyano-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide

C36H43N7O8 — CID 90817554

About (4S,4aS,5aR,12aS)-4a,5a-diamino-7-[3-[(tert-butylcarbamoylamino)methyl]-4-ethoxyphenyl]-12a-cyano-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-4a,5a-diamino-7-[3-[(tert-butylcarbamoylamino)methyl]-4-ethoxyphenyl]-12a-cyano-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide (PubChem CID 90817554) has the molecular formula C36H43N7O8 and a molecular weight of 701.78 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-4a,5a-diamino-7-[3-[(tert-butylcarbamoylamino)methyl]-4-ethoxyphenyl]-12a-cyano-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aS)-4a,5a-diamino-7-[3-[(tert-butylcarbamoylamino)methyl]-4-ethoxyphenyl]-12a-cyano-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
• PubChem CID: 90817554
• Molecular Formula: C36H43N7O8
• Molecular Weight: 701.78 g/mol
• Exact Mass: 701.32
• IUPAC Name: (4S,4aS,5aR,12aS)-4a,5a-diamino-7-[3-[(tert-butylcarbamoylamino)methyl]-4-ethoxyphenyl]-12a-cyano-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
• SMILES: CCOc1ccc(-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)C2C3=O)cc1CNC(=O)NC(C)(C)C
• InChI: InChI=1S/C36H43N7O8/c1-7-51-22-11-8-17(12-18(22)14-41-32(50)42-33(2,3)4)19-9-10-21(44)23-20(19)13-34(39)15-36(40)28(43(5)6)27(46)24(31(38)49)29(47)35(36,16-37)30(48)25(34)26(23)45/h8-12,24-25,28,44H,7,13-15,39-40H2,1-6H3,(H2,38,49)(H2,41,42,50)/t24?,25?,28-,34-,35+,36-/m1/s1
• InChIKey: RLAHBUQZSDDGCK-YWBOVSENSA-N
• XLogP: 0.47
• TPSA: 261.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	701.78
LogP ≤ 5	0.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-4a,5a-diamino-7-[3-[(tert-butylcarbamoylamino)methyl]-4-ethoxyphenyl]-12a-cyano-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aS)-4a,5a-diamino-7-[3-[(tert-butylcarbamoylamino)methyl]-4-ethoxyphenyl]-12a-cyano-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide (CID 90817554) is (4S,4aS,5aR,12aS)-4a,5a-diamino-7-[3-[(tert-butylcarbamoylamino)methyl]-4-ethoxyphenyl]-12a-cyano-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aS)-4a,5a-diamino-7-[3-[(tert-butylcarbamoylamino)methyl]-4-ethoxyphenyl]-12a-cyano-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aS)-4a,5a-diamino-7-[3-[(tert-butylcarbamoylamino)methyl]-4-ethoxyphenyl]-12a-cyano-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide is CCOc1ccc(-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)C2C3=O)cc1CNC(=O)NC(C)(C)C.

What is the InChIKey of (4S,4aS,5aR,12aS)-4a,5a-diamino-7-[3-[(tert-butylcarbamoylamino)methyl]-4-ethoxyphenyl]-12a-cyano-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide?

The InChIKey is RLAHBUQZSDDGCK-YWBOVSENSA-N. The full InChI is InChI=1S/C36H43N7O8/c1-7-51-22-11-8-17(12-18(22)14-41-32(50)42-33(2,3)4)19-9-10-21(44)23-20(19)13-34(39)15-36(40)28(43(5)6)27(46)24(31(38)49)29(47)35(36,16-37)30(48)25(34)26(23)45/h8-12,24-25,28,44H,7,13-15,39-40H2,1-6H3,(H2,38,49)(H2,41,42,50)/t24?,25?,28-,34-,35+,36-/m1/s1.

What are the key properties of (4S,4aS,5aR,12aS)-4a,5a-diamino-7-[3-[(tert-butylcarbamoylamino)methyl]-4-ethoxyphenyl]-12a-cyano-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide?

(4S,4aS,5aR,12aS)-4a,5a-diamino-7-[3-[(tert-butylcarbamoylamino)methyl]-4-ethoxyphenyl]-12a-cyano-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide has a molecular weight of 701.78 g/mol, XLogP of 0.47, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aS)-4a,5a-diamino-7-[3-[(tert-butylcarbamoylamino)methyl]-4-ethoxyphenyl]-12a-cyano-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide is sourced from PubChem (CID 90817554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).