2,3-dimethyl-N-[(2S)-3-oxobutan-2-yl]butanamide;ethane;5-methoxy-4-[5-[[2-methoxy-8-(3-methylphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methylbenzaldehyde;1-methyl-4-[4-[(2E)-5-methylhepta-2,6-dien-3-yl]phenyl]piperazine;1-(6-oxoheptyl)pyrrole-2,5-dione

C76H104N6O11 — CID 144603764

About 2,3-dimethyl-N-[(2S)-3-oxobutan-2-yl]butanamide;ethane;5-methoxy-4-[5-[[2-methoxy-8-(3-methylphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methylbenzaldehyde;1-methyl-4-[4-[(2E)-5-methylhepta-2,6-dien-3-yl]phenyl]piperazine;1-(6-oxoheptyl)pyrrole-2,5-dione

2,3-dimethyl-N-[(2S)-3-oxobutan-2-yl]butanamide;ethane;5-methoxy-4-[5-[[2-methoxy-8-(3-methylphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methylbenzaldehyde;1-methyl-4-[4-[(2E)-5-methylhepta-2,6-dien-3-yl]phenyl]piperazine;1-(6-oxoheptyl)pyrrole-2,5-dione (PubChem CID 144603764) has the molecular formula C76H104N6O11 and a molecular weight of 1277.70 g/mol. Its IUPAC name is 2,3-dimethyl-N-[(2S)-3-oxobutan-2-yl]butanamide;ethane;5-methoxy-4-[5-[[2-methoxy-8-(3-methylphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methylbenzaldehyde;1-methyl-4-[4-[(2E)-5-methylhepta-2,6-dien-3-yl]phenyl]piperazine;1-(6-oxoheptyl)pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 2,3-dimethyl-N-[(2S)-3-oxobutan-2-yl]butanamide;ethane;5-methoxy-4-[5-[[2-methoxy-8-(3-methylphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methylbenzaldehyde;1-methyl-4-[4-[(2E)-5-methylhepta-2,6-dien-3-yl]phenyl]piperazine;1-(6-oxoheptyl)pyrrole-2,5-dione
• PubChem CID: 144603764
• Molecular Formula: C76H104N6O11
• Molecular Weight: 1277.70 g/mol
• Exact Mass: 1276.78
• IUPAC Name: 2,3-dimethyl-N-[(2S)-3-oxobutan-2-yl]butanamide;ethane;5-methoxy-4-[5-[[2-methoxy-8-(3-methylphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methylbenzaldehyde;1-methyl-4-[4-[(2E)-5-methylhepta-2,6-dien-3-yl]phenyl]piperazine;1-(6-oxoheptyl)pyrrole-2,5-dione
• SMILES: C=CC(C)C/C(=C\C)c1ccc(N2CCN(C)CC2)cc1.CC.CC(=O)CCCCCN1C(=O)C=CC1=O.CC(=O)[C@H](C)NC(=O)C(C)C(C)C.COc1cc(C=O)c(C)cc1OCCCCCOc1cc2c(cc1OC)C(=O)N1C=C(c3cccc(C)c3)CC1C=N2
• InChI: InChI=1S/C34H36N2O6.C19H28N2.C11H15NO3.C10H19NO2.C2H6/c1-22-9-8-10-24(13-22)25-15-27-19-35-29-18-33(31(40-4)17-28(29)34(38)36(27)20-25)42-12-7-5-6-11-41-32-14-23(2)26(21-37)16-30(32)39-3;1-5-16(3)15-17(6-2)18-7-9-19(10-8-18)21-13-11-20(4)12-14-21;1-9(13)5-3-2-4-8-12-10(14)6-7-11(12)15;1-6(2)7(3)10(13)11-8(4)9(5)12;1-2/h8-10,13-14,16-21,27H,5-7,11-12,15H2,1-4H3;5-10,16H,1,11-15H2,2-4H3;6-7H,2-5,8H2,1H3;6-8H,1-5H3,(H,11,13);1-2H3/b;17-6+;;;/t;;;7?,8-;/m...0./s1
• InChIKey: IJHMKOOFZBLTMG-PXJNROSKSA-N
• XLogP: 14.25
• TPSA: 193.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 27
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1277.70
LogP ≤ 5	14.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-N-[(2S)-3-oxobutan-2-yl]butanamide;ethane;5-methoxy-4-[5-[[2-methoxy-8-(3-methylphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methylbenzaldehyde;1-methyl-4-[4-[(2E)-5-methylhepta-2,6-dien-3-yl]phenyl]piperazine;1-(6-oxoheptyl)pyrrole-2,5-dione?

The IUPAC name of 2,3-dimethyl-N-[(2S)-3-oxobutan-2-yl]butanamide;ethane;5-methoxy-4-[5-[[2-methoxy-8-(3-methylphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methylbenzaldehyde;1-methyl-4-[4-[(2E)-5-methylhepta-2,6-dien-3-yl]phenyl]piperazine;1-(6-oxoheptyl)pyrrole-2,5-dione (CID 144603764) is 2,3-dimethyl-N-[(2S)-3-oxobutan-2-yl]butanamide;ethane;5-methoxy-4-[5-[[2-methoxy-8-(3-methylphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methylbenzaldehyde;1-methyl-4-[4-[(2E)-5-methylhepta-2,6-dien-3-yl]phenyl]piperazine;1-(6-oxoheptyl)pyrrole-2,5-dione.

What is the SMILES notation for 2,3-dimethyl-N-[(2S)-3-oxobutan-2-yl]butanamide;ethane;5-methoxy-4-[5-[[2-methoxy-8-(3-methylphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methylbenzaldehyde;1-methyl-4-[4-[(2E)-5-methylhepta-2,6-dien-3-yl]phenyl]piperazine;1-(6-oxoheptyl)pyrrole-2,5-dione?

The canonical SMILES for 2,3-dimethyl-N-[(2S)-3-oxobutan-2-yl]butanamide;ethane;5-methoxy-4-[5-[[2-methoxy-8-(3-methylphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methylbenzaldehyde;1-methyl-4-[4-[(2E)-5-methylhepta-2,6-dien-3-yl]phenyl]piperazine;1-(6-oxoheptyl)pyrrole-2,5-dione is C=CC(C)C/C(=C\C)c1ccc(N2CCN(C)CC2)cc1.CC.CC(=O)CCCCCN1C(=O)C=CC1=O.CC(=O)[C@H](C)NC(=O)C(C)C(C)C.COc1cc(C=O)c(C)cc1OCCCCCOc1cc2c(cc1OC)C(=O)N1C=C(c3cccc(C)c3)CC1C=N2.

What is the InChIKey of 2,3-dimethyl-N-[(2S)-3-oxobutan-2-yl]butanamide;ethane;5-methoxy-4-[5-[[2-methoxy-8-(3-methylphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methylbenzaldehyde;1-methyl-4-[4-[(2E)-5-methylhepta-2,6-dien-3-yl]phenyl]piperazine;1-(6-oxoheptyl)pyrrole-2,5-dione?

The InChIKey is IJHMKOOFZBLTMG-PXJNROSKSA-N. The full InChI is InChI=1S/C34H36N2O6.C19H28N2.C11H15NO3.C10H19NO2.C2H6/c1-22-9-8-10-24(13-22)25-15-27-19-35-29-18-33(31(40-4)17-28(29)34(38)36(27)20-25)42-12-7-5-6-11-41-32-14-23(2)26(21-37)16-30(32)39-3;1-5-16(3)15-17(6-2)18-7-9-19(10-8-18)21-13-11-20(4)12-14-21;1-9(13)5-3-2-4-8-12-10(14)6-7-11(12)15;1-6(2)7(3)10(13)11-8(4)9(5)12;1-2/h8-10,13-14,16-21,27H,5-7,11-12,15H2,1-4H3;5-10,16H,1,11-15H2,2-4H3;6-7H,2-5,8H2,1H3;6-8H,1-5H3,(H,11,13);1-2H3/b;17-6+;;;/t;;;7?,8-;/m...0./s1.

What are the key properties of 2,3-dimethyl-N-[(2S)-3-oxobutan-2-yl]butanamide;ethane;5-methoxy-4-[5-[[2-methoxy-8-(3-methylphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methylbenzaldehyde;1-methyl-4-[4-[(2E)-5-methylhepta-2,6-dien-3-yl]phenyl]piperazine;1-(6-oxoheptyl)pyrrole-2,5-dione?

2,3-dimethyl-N-[(2S)-3-oxobutan-2-yl]butanamide;ethane;5-methoxy-4-[5-[[2-methoxy-8-(3-methylphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methylbenzaldehyde;1-methyl-4-[4-[(2E)-5-methylhepta-2,6-dien-3-yl]phenyl]piperazine;1-(6-oxoheptyl)pyrrole-2,5-dione has a molecular weight of 1277.70 g/mol, XLogP of 14.25, 27 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dimethyl-N-[(2S)-3-oxobutan-2-yl]butanamide;ethane;5-methoxy-4-[5-[[2-methoxy-8-(3-methylphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methylbenzaldehyde;1-methyl-4-[4-[(2E)-5-methylhepta-2,6-dien-3-yl]phenyl]piperazine;1-(6-oxoheptyl)pyrrole-2,5-dione is sourced from PubChem (CID 144603764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).