N-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide

C32H43N5O8 — CID 67197276

About N-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide

N-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide (PubChem CID 67197276) has the molecular formula C32H43N5O8 and a molecular weight of 625.72 g/mol. Its IUPAC name is N-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide
• PubChem CID: 67197276
• Molecular Formula: C32H43N5O8
• Molecular Weight: 625.72 g/mol
• Exact Mass: 625.31
• IUPAC Name: N-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide
• SMILES: CC(C)CN1CCCC1C(=O)Nc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2
• InChI: InChI=1S/C32H43N5O8/c1-14(2)13-37-9-7-8-19(37)31(44)34-18-12-20(35(3)4)16-10-15-11-17-24(36(5)6)27(40)23(30(33)43)29(42)32(17,45)28(41)21(15)26(39)22(16)25(18)38/h12,14-15,17,19,24,38-39,42,45H,7-11,13H2,1-6H3,(H2,33,43)(H,34,44)/t15-,17-,19?,24-,32-/m0/s1
• InChIKey: QFXVTZNBUFFGIR-QBUZKUOOSA-N
• XLogP: 1.09
• TPSA: 196.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	625.72
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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 N-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide?

The IUPAC name of N-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide (CID 67197276) is N-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide?

The canonical SMILES for N-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide is CC(C)CN1CCCC1C(=O)Nc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2.

What is the InChIKey of N-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide?

The InChIKey is QFXVTZNBUFFGIR-QBUZKUOOSA-N. The full InChI is InChI=1S/C32H43N5O8/c1-14(2)13-37-9-7-8-19(37)31(44)34-18-12-20(35(3)4)16-10-15-11-17-24(36(5)6)27(40)23(30(33)43)29(42)32(17,45)28(41)21(15)26(39)22(16)25(18)38/h12,14-15,17,19,24,38-39,42,45H,7-11,13H2,1-6H3,(H2,33,43)(H,34,44)/t15-,17-,19?,24-,32-/m0/s1.

What are the key properties of N-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide?

N-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide has a molecular weight of 625.72 g/mol, XLogP of 1.09, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 67197276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).