2-[(3S,4S,13R,16S,17R,19S)-3-[[(2S)-1-[ethylsulfonyl(methyl)amino]-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

C35H60N6O8S — CID 11308604

About 2-[(3S,4S,13R,16S,17R,19S)-3-[[(2S)-1-[ethylsulfonyl(methyl)amino]-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,13R,16S,17R,19S)-3-[[(2S)-1-[ethylsulfonyl(methyl)amino]-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 11308604) has the molecular formula C35H60N6O8S and a molecular weight of 724.97 g/mol. Its IUPAC name is 2-[(3S,4S,13R,16S,17R,19S)-3-[[(2S)-1-[ethylsulfonyl(methyl)amino]-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,13R,16S,17R,19S)-3-[[(2S)-1-[ethylsulfonyl(methyl)amino]-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: 11308604
• Molecular Formula: C35H60N6O8S
• Molecular Weight: 724.97 g/mol
• Exact Mass: 724.42
• IUPAC Name: 2-[(3S,4S,13R,16S,17R,19S)-3-[[(2S)-1-[ethylsulfonyl(methyl)amino]-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](CN(C)S(=O)(=O)CC)C(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C
• InChI: InChI=1S/C35H60N6O8S/c1-10-18-36-31(44)29(42)24-17-15-13-12-14-16-19-49-22(3)27(32(45)41-20-23-26(35(23,7)8)28(41)30(43)37-24)39-33(46)38-25(34(4,5)6)21-40(9)50(47,48)11-2/h10,22-28H,1,11-21H2,2-9H3,(H,36,44)(H,37,43)(H2,38,39,46)/t22-,23-,24+,25+,26-,27-,28-/m0/s1
• InChIKey: GKEXSLLAHIHBKF-FQMLFWBJSA-N
• XLogP: 1.95
• TPSA: 183.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	724.97
LogP ≤ 5	1.95
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,4S,13R,16S,17R,19S)-3-[[(2S)-1-[ethylsulfonyl(methyl)amino]-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,13R,16S,17R,19S)-3-[[(2S)-1-[ethylsulfonyl(methyl)amino]-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 11308604) is 2-[(3S,4S,13R,16S,17R,19S)-3-[[(2S)-1-[ethylsulfonyl(methyl)amino]-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,13R,16S,17R,19S)-3-[[(2S)-1-[ethylsulfonyl(methyl)amino]-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,13R,16S,17R,19S)-3-[[(2S)-1-[ethylsulfonyl(methyl)amino]-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](CN(C)S(=O)(=O)CC)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,13R,16S,17R,19S)-3-[[(2S)-1-[ethylsulfonyl(methyl)amino]-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 GKEXSLLAHIHBKF-FQMLFWBJSA-N. The full InChI is InChI=1S/C35H60N6O8S/c1-10-18-36-31(44)29(42)24-17-15-13-12-14-16-19-49-22(3)27(32(45)41-20-23-26(35(23,7)8)28(41)30(43)37-24)39-33(46)38-25(34(4,5)6)21-40(9)50(47,48)11-2/h10,22-28H,1,11-21H2,2-9H3,(H,36,44)(H,37,43)(H2,38,39,46)/t22-,23-,24+,25+,26-,27-,28-/m0/s1.

What are the key properties of 2-[(3S,4S,13R,16S,17R,19S)-3-[[(2S)-1-[ethylsulfonyl(methyl)amino]-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,13R,16S,17R,19S)-3-[[(2S)-1-[ethylsulfonyl(methyl)amino]-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 724.97 g/mol, XLogP of 1.95, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,4S,13R,16S,17R,19S)-3-[[(2S)-1-[ethylsulfonyl(methyl)amino]-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 11308604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).