2-[(3R,13R,16S,17R,19S)-3-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide

C40H56N6O7 — CID 11193458

About 2-[(3R,13R,16S,17R,19S)-3-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide

2-[(3R,13R,16S,17R,19S)-3-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide (PubChem CID 11193458) has the molecular formula C40H56N6O7 and a molecular weight of 732.92 g/mol. Its IUPAC name is 2-[(3R,13R,16S,17R,19S)-3-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide.

Molecular Properties

• Compound Name: 2-[(3R,13R,16S,17R,19S)-3-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide
• PubChem CID: 11193458
• Molecular Formula: C40H56N6O7
• Molecular Weight: 732.92 g/mol
• Exact Mass: 732.42
• IUPAC Name: 2-[(3R,13R,16S,17R,19S)-3-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide
• SMILES: C=CCNC(=O)C(=O)[C@H]1CCCCCCCCC[C@@H](NC(=O)N[C@H](CN2C(=O)c3ccccc3C2=O)C(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C
• InChI: InChI=1S/C40H56N6O7/c1-7-21-41-34(49)32(47)27-19-13-11-9-8-10-12-14-20-28(37(52)45-22-26-30(40(26,5)6)31(45)33(48)42-27)43-38(53)44-29(39(2,3)4)23-46-35(50)24-17-15-16-18-25(24)36(46)51/h7,15-18,26-31H,1,8-14,19-23H2,2-6H3,(H,41,49)(H,42,48)(H2,43,44,53)/t26-,27+,28+,29+,30-,31-/m0/s1
• InChIKey: IJIYLULZQBQFEU-PJNJTEHESA-N
• XLogP: 3.73
• TPSA: 174.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	732.92
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', '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-[(3R,13R,16S,17R,19S)-3-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide?

The IUPAC name of 2-[(3R,13R,16S,17R,19S)-3-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide (CID 11193458) is 2-[(3R,13R,16S,17R,19S)-3-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide.

What is the SMILES notation for 2-[(3R,13R,16S,17R,19S)-3-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide?

The canonical SMILES for 2-[(3R,13R,16S,17R,19S)-3-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide is C=CCNC(=O)C(=O)[C@H]1CCCCCCCCC[C@@H](NC(=O)N[C@H](CN2C(=O)c3ccccc3C2=O)C(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C.

What is the InChIKey of 2-[(3R,13R,16S,17R,19S)-3-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide?

The InChIKey is IJIYLULZQBQFEU-PJNJTEHESA-N. The full InChI is InChI=1S/C40H56N6O7/c1-7-21-41-34(49)32(47)27-19-13-11-9-8-10-12-14-20-28(37(52)45-22-26-30(40(26,5)6)31(45)33(48)42-27)43-38(53)44-29(39(2,3)4)23-46-35(50)24-17-15-16-18-25(24)36(46)51/h7,15-18,26-31H,1,8-14,19-23H2,2-6H3,(H,41,49)(H,42,48)(H2,43,44,53)/t26-,27+,28+,29+,30-,31-/m0/s1.

What are the key properties of 2-[(3R,13R,16S,17R,19S)-3-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide?

2-[(3R,13R,16S,17R,19S)-3-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide has a molecular weight of 732.92 g/mol, XLogP of 3.73, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,13R,16S,17R,19S)-3-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide is sourced from PubChem (CID 11193458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).