(4S,4aS,5aR,12aR)-9-[(tert-butylcarbamoylamino)-methylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C29H40N6O8 — CID 67502778

About (4S,4aS,5aR,12aR)-9-[(tert-butylcarbamoylamino)-methylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-9-[(tert-butylcarbamoylamino)-methylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 67502778) has the molecular formula C29H40N6O8 and a molecular weight of 600.67 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-9-[(tert-butylcarbamoylamino)-methylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-9-[(tert-butylcarbamoylamino)-methylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 67502778
• Molecular Formula: C29H40N6O8
• Molecular Weight: 600.67 g/mol
• Exact Mass: 600.29
• IUPAC Name: (4S,4aS,5aR,12aR)-9-[(tert-butylcarbamoylamino)-methylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)c1cc(N(C)NC(=O)NC(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)C1=C2O
• InChI: InChI=1S/C29H40N6O8/c1-28(2,3)31-27(42)32-35(8)16-11-15(33(4)5)13-9-12-10-14-20(34(6)7)23(38)19(26(30)41)25(40)29(14,43)24(39)17(12)22(37)18(13)21(16)36/h11-12,14,20,36-37,40,43H,9-10H2,1-8H3,(H2,30,41)(H2,31,32,42)/t12-,14-,20-,29-/m0/s1
• InChIKey: PLNKHRKGSBWFNR-LPVWHBIISA-N
• XLogP: 0.48
• TPSA: 209.00 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	600.67
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-9-[(tert-butylcarbamoylamino)-methylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aR)-9-[(tert-butylcarbamoylamino)-methylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 67502778) is (4S,4aS,5aR,12aR)-9-[(tert-butylcarbamoylamino)-methylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aR)-9-[(tert-butylcarbamoylamino)-methylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aR)-9-[(tert-butylcarbamoylamino)-methylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1cc(N(C)NC(=O)NC(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)C1=C2O.

What is the InChIKey of (4S,4aS,5aR,12aR)-9-[(tert-butylcarbamoylamino)-methylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is PLNKHRKGSBWFNR-LPVWHBIISA-N. The full InChI is InChI=1S/C29H40N6O8/c1-28(2,3)31-27(42)32-35(8)16-11-15(33(4)5)13-9-12-10-14-20(34(6)7)23(38)19(26(30)41)25(40)29(14,43)24(39)17(12)22(37)18(13)21(16)36/h11-12,14,20,36-37,40,43H,9-10H2,1-8H3,(H2,30,41)(H2,31,32,42)/t12-,14-,20-,29-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aR)-9-[(tert-butylcarbamoylamino)-methylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4S,4aS,5aR,12aR)-9-[(tert-butylcarbamoylamino)-methylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 600.67 g/mol, XLogP of 0.48, 5 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-9-[(tert-butylcarbamoylamino)-methylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 67502778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).