2-[(3S,4S,13S,16S,17R,19S)-3-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-4,18,18-trimethyl-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide

C39H62N6O8 — CID 25190701

About 2-[(3S,4S,13S,16S,17R,19S)-3-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-4,18,18-trimethyl-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide

2-[(3S,4S,13S,16S,17R,19S)-3-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-4,18,18-trimethyl-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide (PubChem CID 25190701) has the molecular formula C39H62N6O8 and a molecular weight of 742.96 g/mol. Its IUPAC name is 2-[(3S,4S,13S,16S,17R,19S)-3-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-4,18,18-trimethyl-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide.

Molecular Properties

• Compound Name: 2-[(3S,4S,13S,16S,17R,19S)-3-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-4,18,18-trimethyl-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide
• PubChem CID: 25190701
• Molecular Formula: C39H62N6O8
• Molecular Weight: 742.96 g/mol
• Exact Mass: 742.46
• IUPAC Name: 2-[(3S,4S,13S,16S,17R,19S)-3-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-4,18,18-trimethyl-2,15-dioxo-5-oxa-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]1CCCCCCCO[C@@H](C)[C@H](NC(=O)N[C@H](CN2C(=O)CC(C)(C)CC2=O)C(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C
• InChI: InChI=1S/C39H62N6O8/c1-10-17-40-34(50)32(48)25-16-14-12-11-13-15-18-53-23(2)30(35(51)45-21-24-29(39(24,8)9)31(45)33(49)41-25)43-36(52)42-26(37(3,4)5)22-44-27(46)19-38(6,7)20-28(44)47/h10,23-26,29-31H,1,11-22H2,2-9H3,(H,40,50)(H,41,49)(H2,42,43,52)/t23-,24-,25-,26+,29-,30-,31-/m0/s1
• InChIKey: WWTMZHVKSGOHLS-RFEYEYHASA-N
• XLogP: 2.84
• TPSA: 183.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	742.96
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-[(3S,4S,13S,16S,17R,19S)-3-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-4,18,18-trimethyl-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide?

The IUPAC name of 2-[(3S,4S,13S,16S,17R,19S)-3-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-4,18,18-trimethyl-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide (CID 25190701) is 2-[(3S,4S,13S,16S,17R,19S)-3-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-4,18,18-trimethyl-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide.

What is the SMILES notation for 2-[(3S,4S,13S,16S,17R,19S)-3-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-4,18,18-trimethyl-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide?

The canonical SMILES for 2-[(3S,4S,13S,16S,17R,19S)-3-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-4,18,18-trimethyl-2,15-dioxo-5-oxa-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]1CCCCCCCO[C@@H](C)[C@H](NC(=O)N[C@H](CN2C(=O)CC(C)(C)CC2=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-[(3S,4S,13S,16S,17R,19S)-3-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-4,18,18-trimethyl-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide?

The InChIKey is WWTMZHVKSGOHLS-RFEYEYHASA-N. The full InChI is InChI=1S/C39H62N6O8/c1-10-17-40-34(50)32(48)25-16-14-12-11-13-15-18-53-23(2)30(35(51)45-21-24-29(39(24,8)9)31(45)33(49)41-25)43-36(52)42-26(37(3,4)5)22-44-27(46)19-38(6,7)20-28(44)47/h10,23-26,29-31H,1,11-22H2,2-9H3,(H,40,50)(H,41,49)(H2,42,43,52)/t23-,24-,25-,26+,29-,30-,31-/m0/s1.

What are the key properties of 2-[(3S,4S,13S,16S,17R,19S)-3-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-4,18,18-trimethyl-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide?

2-[(3S,4S,13S,16S,17R,19S)-3-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-4,18,18-trimethyl-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide has a molecular weight of 742.96 g/mol, XLogP of 2.84, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,4S,13S,16S,17R,19S)-3-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-4,18,18-trimethyl-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide is sourced from PubChem (CID 25190701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).