2-[(3S,12S,15S,16R,18S)-3-[[(2S)-1-(1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-17,17-dimethyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide

C36H54N6O7S2 — CID 70335893

About 2-[(3S,12S,15S,16R,18S)-3-[[(2S)-1-(1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-17,17-dimethyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide

2-[(3S,12S,15S,16R,18S)-3-[[(2S)-1-(1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-17,17-dimethyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide (PubChem CID 70335893) has the molecular formula C36H54N6O7S2 and a molecular weight of 747.00 g/mol. Its IUPAC name is 2-[(3S,12S,15S,16R,18S)-3-[[(2S)-1-(1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-17,17-dimethyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide.

Molecular Properties

• Compound Name: 2-[(3S,12S,15S,16R,18S)-3-[[(2S)-1-(1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-17,17-dimethyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide
• PubChem CID: 70335893
• Molecular Formula: C36H54N6O7S2
• Molecular Weight: 747.00 g/mol
• Exact Mass: 746.35
• IUPAC Name: 2-[(3S,12S,15S,16R,18S)-3-[[(2S)-1-(1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-17,17-dimethyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide
• SMILES: C=CCNC(=O)C(=O)[C@@H]1CCCCCCCC[C@H](NC(=O)N[C@H](CN2Cc3sccc3S2(=O)=O)C(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C
• InChI: InChI=1S/C36H54N6O7S2/c1-7-17-37-32(45)30(43)23-14-12-10-8-9-11-13-15-24(33(46)42-19-22-28(36(22,5)6)29(42)31(44)38-23)39-34(47)40-27(35(2,3)4)21-41-20-25-26(16-18-50-25)51(41,48)49/h7,16,18,22-24,27-29H,1,8-15,17,19-21H2,2-6H3,(H,37,45)(H,38,44)(H2,39,40,47)/t22-,23-,24-,27+,28-,29-/m0/s1
• InChIKey: ZUCPJVFUXTXFDS-ASTBCSRDSA-N
• XLogP: 3.31
• TPSA: 174.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	747.00
LogP ≤ 5	3.31
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'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,12S,15S,16R,18S)-3-[[(2S)-1-(1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-17,17-dimethyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide?

The IUPAC name of 2-[(3S,12S,15S,16R,18S)-3-[[(2S)-1-(1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-17,17-dimethyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide (CID 70335893) is 2-[(3S,12S,15S,16R,18S)-3-[[(2S)-1-(1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-17,17-dimethyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide.

What is the SMILES notation for 2-[(3S,12S,15S,16R,18S)-3-[[(2S)-1-(1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-17,17-dimethyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide?

The canonical SMILES for 2-[(3S,12S,15S,16R,18S)-3-[[(2S)-1-(1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-17,17-dimethyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide is C=CCNC(=O)C(=O)[C@@H]1CCCCCCCC[C@H](NC(=O)N[C@H](CN2Cc3sccc3S2(=O)=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,12S,15S,16R,18S)-3-[[(2S)-1-(1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-17,17-dimethyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide?

The InChIKey is ZUCPJVFUXTXFDS-ASTBCSRDSA-N. The full InChI is InChI=1S/C36H54N6O7S2/c1-7-17-37-32(45)30(43)23-14-12-10-8-9-11-13-15-24(33(46)42-19-22-28(36(22,5)6)29(42)31(44)38-23)39-34(47)40-27(35(2,3)4)21-41-20-25-26(16-18-50-25)51(41,48)49/h7,16,18,22-24,27-29H,1,8-15,17,19-21H2,2-6H3,(H,37,45)(H,38,44)(H2,39,40,47)/t22-,23-,24-,27+,28-,29-/m0/s1.

What are the key properties of 2-[(3S,12S,15S,16R,18S)-3-[[(2S)-1-(1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-17,17-dimethyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide?

2-[(3S,12S,15S,16R,18S)-3-[[(2S)-1-(1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-17,17-dimethyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide has a molecular weight of 747.00 g/mol, XLogP of 3.31, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,12S,15S,16R,18S)-3-[[(2S)-1-(1,1-dioxo-3H-thieno[2,3-d][1,2]thiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-17,17-dimethyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide is sourced from PubChem (CID 70335893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).