(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-1,10,11-trihydroxy-9-[[N'-(2-methylpropyl)carbamimidoyl]amino]-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide

C29H39N9O6 — CID 59995374

About (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-1,10,11-trihydroxy-9-[[N'-(2-methylpropyl)carbamimidoyl]amino]-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-1,10,11-trihydroxy-9-[[N'-(2-methylpropyl)carbamimidoyl]amino]-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide (PubChem CID 59995374) has the molecular formula C29H39N9O6 and a molecular weight of 609.69 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-1,10,11-trihydroxy-9-[[N'-(2-methylpropyl)carbamimidoyl]amino]-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-1,10,11-trihydroxy-9-[[N'-(2-methylpropyl)carbamimidoyl]amino]-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
• PubChem CID: 59995374
• Molecular Formula: C29H39N9O6
• Molecular Weight: 609.69 g/mol
• Exact Mass: 609.30
• IUPAC Name: (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-1,10,11-trihydroxy-9-[[N'-(2-methylpropyl)carbamimidoyl]amino]-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
• SMILES: CC(C)C/N=C(\N)Nc1cc(N(C)C)c2c(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[C@]1(N)C2
• InChI: InChI=1S/C29H39N9O6/c1-12(2)9-35-26(32)36-14-7-15(37(3)4)13-8-27(33)10-29(34)22(38(5)6)21(41)17(25(31)44)23(42)28(29,11-30)24(43)18(27)20(40)16(13)19(14)39/h7,12,22,39-40,42H,8-10,33-34H2,1-6H3,(H2,31,44)(H3,32,35,36)/t22-,27-,28+,29-/m1/s1
• InChIKey: VDDCDDWJHVUEDT-GGRYPKIFSA-N
• XLogP: -0.65
• TPSA: 270.64 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	609.69
LogP ≤ 5	-0.65
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'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-4,7-bis(dimethylamino)-1,10,11-trihydroxy-9-[[N'-(2-methylpropyl)carbamimidoyl]amino]-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-1,10,11-trihydroxy-9-[[N'-(2-methylpropyl)carbamimidoyl]amino]-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide (CID 59995374) is (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-1,10,11-trihydroxy-9-[[N'-(2-methylpropyl)carbamimidoyl]amino]-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-4,7-bis(dimethylamino)-1,10,11-trihydroxy-9-[[N'-(2-methylpropyl)carbamimidoyl]amino]-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-1,10,11-trihydroxy-9-[[N'-(2-methylpropyl)carbamimidoyl]amino]-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide is CC(C)C/N=C(\N)Nc1cc(N(C)C)c2c(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[C@]1(N)C2.

What is the InChIKey of (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-1,10,11-trihydroxy-9-[[N'-(2-methylpropyl)carbamimidoyl]amino]-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?

The InChIKey is VDDCDDWJHVUEDT-GGRYPKIFSA-N. The full InChI is InChI=1S/C29H39N9O6/c1-12(2)9-35-26(32)36-14-7-15(37(3)4)13-8-27(33)10-29(34)22(38(5)6)21(41)17(25(31)44)23(42)28(29,11-30)24(43)18(27)20(40)16(13)19(14)39/h7,12,22,39-40,42H,8-10,33-34H2,1-6H3,(H2,31,44)(H3,32,35,36)/t22-,27-,28+,29-/m1/s1.

What are the key properties of (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-1,10,11-trihydroxy-9-[[N'-(2-methylpropyl)carbamimidoyl]amino]-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?

(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-1,10,11-trihydroxy-9-[[N'-(2-methylpropyl)carbamimidoyl]amino]-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide has a molecular weight of 609.69 g/mol, XLogP of -0.65, 6 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-1,10,11-trihydroxy-9-[[N'-(2-methylpropyl)carbamimidoyl]amino]-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 59995374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).