(E,2R,6R,7R)-2-(butylamino)-10,11,11,11-tetradeuterio-5-(dimethylamino)-6-hydroxy-7-methylundec-9-ene-3,4-dione;(2S)-4-methyl-2-(methylamino)-N-[(3S)-2-methyl-4-oxoheptan-3-yl]pentanamide

C33H64N4O5 — CID 71315123

About (E,2R,6R,7R)-2-(butylamino)-10,11,11,11-tetradeuterio-5-(dimethylamino)-6-hydroxy-7-methylundec-9-ene-3,4-dione;(2S)-4-methyl-2-(methylamino)-N-[(3S)-2-methyl-4-oxoheptan-3-yl]pentanamide

(E,2R,6R,7R)-2-(butylamino)-10,11,11,11-tetradeuterio-5-(dimethylamino)-6-hydroxy-7-methylundec-9-ene-3,4-dione;(2S)-4-methyl-2-(methylamino)-N-[(3S)-2-methyl-4-oxoheptan-3-yl]pentanamide (PubChem CID 71315123) has the molecular formula C33H64N4O5 and a molecular weight of 600.92 g/mol. Its IUPAC name is (E,2R,6R,7R)-2-(butylamino)-10,11,11,11-tetradeuterio-5-(dimethylamino)-6-hydroxy-7-methylundec-9-ene-3,4-dione;(2S)-4-methyl-2-(methylamino)-N-[(3S)-2-methyl-4-oxoheptan-3-yl]pentanamide.

Molecular Properties

• Compound Name: (E,2R,6R,7R)-2-(butylamino)-10,11,11,11-tetradeuterio-5-(dimethylamino)-6-hydroxy-7-methylundec-9-ene-3,4-dione;(2S)-4-methyl-2-(methylamino)-N-[(3S)-2-methyl-4-oxoheptan-3-yl]pentanamide
• PubChem CID: 71315123
• Molecular Formula: C33H64N4O5
• Molecular Weight: 600.92 g/mol
• Exact Mass: 600.51
• IUPAC Name: (E,2R,6R,7R)-2-(butylamino)-10,11,11,11-tetradeuterio-5-(dimethylamino)-6-hydroxy-7-methylundec-9-ene-3,4-dione;(2S)-4-methyl-2-(methylamino)-N-[(3S)-2-methyl-4-oxoheptan-3-yl]pentanamide
• SMILES: CCCC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC)C(C)C.[2H]/C(=C\C[C@@H](C)[C@@H](O)C(C(=O)C(=O)[C@@H](C)NCCCC)N(C)C)C([2H])([2H])[2H]
• InChI: InChI=1S/C18H34N2O3.C15H30N2O2/c1-7-9-11-13(3)16(21)15(20(5)6)18(23)17(22)14(4)19-12-10-8-2;1-7-8-13(18)14(11(4)5)17-15(19)12(16-6)9-10(2)3/h7,9,13-16,19,21H,8,10-12H2,1-6H3;10-12,14,16H,7-9H2,1-6H3,(H,17,19)/b9-7+;/t13-,14-,15?,16-;12-,14-/m10/s1/i1D3,7D
• InChIKey: NDYIQLXISHEEOA-IXLASKBMSA-N
• XLogP: 3.93
• TPSA: 127.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.92
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E,2R,6R,7R)-2-(butylamino)-10,11,11,11-tetradeuterio-5-(dimethylamino)-6-hydroxy-7-methylundec-9-ene-3,4-dione;(2S)-4-methyl-2-(methylamino)-N-[(3S)-2-methyl-4-oxoheptan-3-yl]pentanamide?

The IUPAC name of (E,2R,6R,7R)-2-(butylamino)-10,11,11,11-tetradeuterio-5-(dimethylamino)-6-hydroxy-7-methylundec-9-ene-3,4-dione;(2S)-4-methyl-2-(methylamino)-N-[(3S)-2-methyl-4-oxoheptan-3-yl]pentanamide (CID 71315123) is (E,2R,6R,7R)-2-(butylamino)-10,11,11,11-tetradeuterio-5-(dimethylamino)-6-hydroxy-7-methylundec-9-ene-3,4-dione;(2S)-4-methyl-2-(methylamino)-N-[(3S)-2-methyl-4-oxoheptan-3-yl]pentanamide.

What is the SMILES notation for (E,2R,6R,7R)-2-(butylamino)-10,11,11,11-tetradeuterio-5-(dimethylamino)-6-hydroxy-7-methylundec-9-ene-3,4-dione;(2S)-4-methyl-2-(methylamino)-N-[(3S)-2-methyl-4-oxoheptan-3-yl]pentanamide?

The canonical SMILES for (E,2R,6R,7R)-2-(butylamino)-10,11,11,11-tetradeuterio-5-(dimethylamino)-6-hydroxy-7-methylundec-9-ene-3,4-dione;(2S)-4-methyl-2-(methylamino)-N-[(3S)-2-methyl-4-oxoheptan-3-yl]pentanamide is CCCC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC)C(C)C.[2H]/C(=C\C[C@@H](C)[C@@H](O)C(C(=O)C(=O)[C@@H](C)NCCCC)N(C)C)C([2H])([2H])[2H].

What is the InChIKey of (E,2R,6R,7R)-2-(butylamino)-10,11,11,11-tetradeuterio-5-(dimethylamino)-6-hydroxy-7-methylundec-9-ene-3,4-dione;(2S)-4-methyl-2-(methylamino)-N-[(3S)-2-methyl-4-oxoheptan-3-yl]pentanamide?

The InChIKey is NDYIQLXISHEEOA-IXLASKBMSA-N. The full InChI is InChI=1S/C18H34N2O3.C15H30N2O2/c1-7-9-11-13(3)16(21)15(20(5)6)18(23)17(22)14(4)19-12-10-8-2;1-7-8-13(18)14(11(4)5)17-15(19)12(16-6)9-10(2)3/h7,9,13-16,19,21H,8,10-12H2,1-6H3;10-12,14,16H,7-9H2,1-6H3,(H,17,19)/b9-7+;/t13-,14-,15?,16-;12-,14-/m10/s1/i1D3,7D;.

What are the key properties of (E,2R,6R,7R)-2-(butylamino)-10,11,11,11-tetradeuterio-5-(dimethylamino)-6-hydroxy-7-methylundec-9-ene-3,4-dione;(2S)-4-methyl-2-(methylamino)-N-[(3S)-2-methyl-4-oxoheptan-3-yl]pentanamide?

(E,2R,6R,7R)-2-(butylamino)-10,11,11,11-tetradeuterio-5-(dimethylamino)-6-hydroxy-7-methylundec-9-ene-3,4-dione;(2S)-4-methyl-2-(methylamino)-N-[(3S)-2-methyl-4-oxoheptan-3-yl]pentanamide has a molecular weight of 600.92 g/mol, XLogP of 3.93, 22 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E,2R,6R,7R)-2-(butylamino)-10,11,11,11-tetradeuterio-5-(dimethylamino)-6-hydroxy-7-methylundec-9-ene-3,4-dione;(2S)-4-methyl-2-(methylamino)-N-[(3S)-2-methyl-4-oxoheptan-3-yl]pentanamide is sourced from PubChem (CID 71315123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).