ethyl 2-[[(5S,5aR,6S,6aS,7S,10aR)-5,5a,6a-triamino-9-carbamoyl-10a-cyano-7-(dimethylamino)-1,6,10,12-tetrahydroxy-8,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]amino]pentanoate

C29H37N7O9 — CID 59995364

About ethyl 2-[[(5S,5aR,6S,6aS,7S,10aR)-5,5a,6a-triamino-9-carbamoyl-10a-cyano-7-(dimethylamino)-1,6,10,12-tetrahydroxy-8,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]amino]pentanoate

ethyl 2-[[(5S,5aR,6S,6aS,7S,10aR)-5,5a,6a-triamino-9-carbamoyl-10a-cyano-7-(dimethylamino)-1,6,10,12-tetrahydroxy-8,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]amino]pentanoate (PubChem CID 59995364) has the molecular formula C29H37N7O9 and a molecular weight of 627.66 g/mol. Its IUPAC name is ethyl 2-[[(5S,5aR,6S,6aS,7S,10aR)-5,5a,6a-triamino-9-carbamoyl-10a-cyano-7-(dimethylamino)-1,6,10,12-tetrahydroxy-8,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]amino]pentanoate.

Molecular Properties

• Compound Name: ethyl 2-[[(5S,5aR,6S,6aS,7S,10aR)-5,5a,6a-triamino-9-carbamoyl-10a-cyano-7-(dimethylamino)-1,6,10,12-tetrahydroxy-8,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]amino]pentanoate
• PubChem CID: 59995364
• Molecular Formula: C29H37N7O9
• Molecular Weight: 627.66 g/mol
• Exact Mass: 627.27
• IUPAC Name: ethyl 2-[[(5S,5aR,6S,6aS,7S,10aR)-5,5a,6a-triamino-9-carbamoyl-10a-cyano-7-(dimethylamino)-1,6,10,12-tetrahydroxy-8,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]amino]pentanoate
• SMILES: CCCC(Nc1ccc2c(c1O)C(O)=C1C(=O)[C@]3(C#N)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@]3(N)[C@@H](O)[C@]1(N)[C@H]2N)C(=O)OCC
• InChI: InChI=1S/C29H37N7O9/c1-5-7-13(25(43)45-6-2)35-12-9-8-11-14(17(12)37)18(38)16-23(41)27(10-30)22(40)15(24(32)42)19(39)21(36(3)4)29(27,34)26(44)28(16,33)20(11)31/h8-9,13,20-21,26,35,37-38,40,44H,5-7,31,33-34H2,1-4H3,(H2,32,42)/t13?,20-,21+,26-,27-,28+,29-/m0/s1
• InChIKey: UASJFKURJNUPCG-ZOULTPECSA-N
• XLogP: -1.52
• TPSA: 301.57 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	627.66
LogP ≤ 5	-1.52
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

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 ethyl 2-[[(5S,5aR,6S,6aS,7S,10aR)-5,5a,6a-triamino-9-carbamoyl-10a-cyano-7-(dimethylamino)-1,6,10,12-tetrahydroxy-8,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]amino]pentanoate?

The IUPAC name of ethyl 2-[[(5S,5aR,6S,6aS,7S,10aR)-5,5a,6a-triamino-9-carbamoyl-10a-cyano-7-(dimethylamino)-1,6,10,12-tetrahydroxy-8,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]amino]pentanoate (CID 59995364) is ethyl 2-[[(5S,5aR,6S,6aS,7S,10aR)-5,5a,6a-triamino-9-carbamoyl-10a-cyano-7-(dimethylamino)-1,6,10,12-tetrahydroxy-8,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]amino]pentanoate.

What is the SMILES notation for ethyl 2-[[(5S,5aR,6S,6aS,7S,10aR)-5,5a,6a-triamino-9-carbamoyl-10a-cyano-7-(dimethylamino)-1,6,10,12-tetrahydroxy-8,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]amino]pentanoate?

The canonical SMILES for ethyl 2-[[(5S,5aR,6S,6aS,7S,10aR)-5,5a,6a-triamino-9-carbamoyl-10a-cyano-7-(dimethylamino)-1,6,10,12-tetrahydroxy-8,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]amino]pentanoate is CCCC(Nc1ccc2c(c1O)C(O)=C1C(=O)[C@]3(C#N)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@]3(N)[C@@H](O)[C@]1(N)[C@H]2N)C(=O)OCC.

What is the InChIKey of ethyl 2-[[(5S,5aR,6S,6aS,7S,10aR)-5,5a,6a-triamino-9-carbamoyl-10a-cyano-7-(dimethylamino)-1,6,10,12-tetrahydroxy-8,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]amino]pentanoate?

The InChIKey is UASJFKURJNUPCG-ZOULTPECSA-N. The full InChI is InChI=1S/C29H37N7O9/c1-5-7-13(25(43)45-6-2)35-12-9-8-11-14(17(12)37)18(38)16-23(41)27(10-30)22(40)15(24(32)42)19(39)21(36(3)4)29(27,34)26(44)28(16,33)20(11)31/h8-9,13,20-21,26,35,37-38,40,44H,5-7,31,33-34H2,1-4H3,(H2,32,42)/t13?,20-,21+,26-,27-,28+,29-/m0/s1.

What are the key properties of ethyl 2-[[(5S,5aR,6S,6aS,7S,10aR)-5,5a,6a-triamino-9-carbamoyl-10a-cyano-7-(dimethylamino)-1,6,10,12-tetrahydroxy-8,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]amino]pentanoate?

ethyl 2-[[(5S,5aR,6S,6aS,7S,10aR)-5,5a,6a-triamino-9-carbamoyl-10a-cyano-7-(dimethylamino)-1,6,10,12-tetrahydroxy-8,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]amino]pentanoate has a molecular weight of 627.66 g/mol, XLogP of -1.52, 8 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(5S,5aR,6S,6aS,7S,10aR)-5,5a,6a-triamino-9-carbamoyl-10a-cyano-7-(dimethylamino)-1,6,10,12-tetrahydroxy-8,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]amino]pentanoate is sourced from PubChem (CID 59995364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).