2-[(3S,4S,13S,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-(4-methyl-2,6-dioxopiperazin-1-yl)butan-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

C37H59N7O8 — CID 25190700

About 2-[(3S,4S,13S,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-(4-methyl-2,6-dioxopiperazin-1-yl)butan-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)-3,3-dimethyl-1-(4-methyl-2,6-dioxopiperazin-1-yl)butan-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 25190700) has the molecular formula C37H59N7O8 and a molecular weight of 729.92 g/mol. Its IUPAC name is 2-[(3S,4S,13S,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-(4-methyl-2,6-dioxopiperazin-1-yl)butan-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)-3,3-dimethyl-1-(4-methyl-2,6-dioxopiperazin-1-yl)butan-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: 25190700
• Molecular Formula: C37H59N7O8
• Molecular Weight: 729.92 g/mol
• Exact Mass: 729.44
• IUPAC Name: 2-[(3S,4S,13S,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-(4-methyl-2,6-dioxopiperazin-1-yl)butan-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)CN(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/C37H59N7O8/c1-9-16-38-33(49)31(47)24-15-13-11-10-12-14-17-52-22(2)29(34(50)44-18-23-28(37(23,6)7)30(44)32(48)39-24)41-35(51)40-25(36(3,4)5)19-43-26(45)20-42(8)21-27(43)46/h9,22-25,28-30H,1,10-21H2,2-8H3,(H,38,49)(H,39,48)(H2,40,41,51)/t22-,23-,24-,25+,28-,29-,30-/m0/s1
• InChIKey: SGEHHKLBDDHBDO-WXJRDJRSSA-N
• XLogP: 0.97
• TPSA: 186.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	729.92
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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)-3,3-dimethyl-1-(4-methyl-2,6-dioxopiperazin-1-yl)butan-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)-3,3-dimethyl-1-(4-methyl-2,6-dioxopiperazin-1-yl)butan-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 25190700) is 2-[(3S,4S,13S,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-(4-methyl-2,6-dioxopiperazin-1-yl)butan-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)-3,3-dimethyl-1-(4-methyl-2,6-dioxopiperazin-1-yl)butan-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)-3,3-dimethyl-1-(4-methyl-2,6-dioxopiperazin-1-yl)butan-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)CN(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)-3,3-dimethyl-1-(4-methyl-2,6-dioxopiperazin-1-yl)butan-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 SGEHHKLBDDHBDO-WXJRDJRSSA-N. The full InChI is InChI=1S/C37H59N7O8/c1-9-16-38-33(49)31(47)24-15-13-11-10-12-14-17-52-22(2)29(34(50)44-18-23-28(37(23,6)7)30(44)32(48)39-24)41-35(51)40-25(36(3,4)5)19-43-26(45)20-42(8)21-27(43)46/h9,22-25,28-30H,1,10-21H2,2-8H3,(H,38,49)(H,39,48)(H2,40,41,51)/t22-,23-,24-,25+,28-,29-,30-/m0/s1.

What are the key properties of 2-[(3S,4S,13S,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-(4-methyl-2,6-dioxopiperazin-1-yl)butan-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)-3,3-dimethyl-1-(4-methyl-2,6-dioxopiperazin-1-yl)butan-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 729.92 g/mol, XLogP of 0.97, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,4S,13S,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-(4-methyl-2,6-dioxopiperazin-1-yl)butan-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 25190700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).