2-[(3R,12R,15S,16R,18S)-3-[3-[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide

C38H58N2O7S — CID 58311102

About 2-[(3R,12R,15S,16R,18S)-3-[3-[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide

2-[(3R,12R,15S,16R,18S)-3-[3-[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide (PubChem CID 58311102) has the molecular formula C38H58N2O7S and a molecular weight of 686.96 g/mol. Its IUPAC name is 2-[(3R,12R,15S,16R,18S)-3-[3-[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide.

Molecular Properties

• Compound Name: 2-[(3R,12R,15S,16R,18S)-3-[3-[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide
• PubChem CID: 58311102
• Molecular Formula: C38H58N2O7S
• Molecular Weight: 686.96 g/mol
• Exact Mass: 686.40
• IUPAC Name: 2-[(3R,12R,15S,16R,18S)-3-[3-[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[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](CC(=O)CC2([C@H]3CCCS3(=O)=O)CCCCC2)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C
• InChI: InChI=1S/C38H58N2O7S/c1-4-20-39-35(44)34(43)26-15-10-7-5-6-8-11-16-27(36(45)40-25-29-32(37(29,2)3)33(40)30(42)23-26)22-28(41)24-38(18-12-9-13-19-38)31-17-14-21-48(31,46)47/h4,26-27,29,31-33H,1,5-25H2,2-3H3,(H,39,44)/t26-,27-,29+,31-,32+,33-/m1/s1
• InChIKey: VANSZSPXBREJNX-PODJDNAVSA-N
• XLogP: 5.54
• TPSA: 134.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.96
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[(3R,12R,15S,16R,18S)-3-[3-[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide?

The IUPAC name of 2-[(3R,12R,15S,16R,18S)-3-[3-[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide (CID 58311102) is 2-[(3R,12R,15S,16R,18S)-3-[3-[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide.

What is the SMILES notation for 2-[(3R,12R,15S,16R,18S)-3-[3-[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide?

The canonical SMILES for 2-[(3R,12R,15S,16R,18S)-3-[3-[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[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](CC(=O)CC2([C@H]3CCCS3(=O)=O)CCCCC2)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C.

What is the InChIKey of 2-[(3R,12R,15S,16R,18S)-3-[3-[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide?

The InChIKey is VANSZSPXBREJNX-PODJDNAVSA-N. The full InChI is InChI=1S/C38H58N2O7S/c1-4-20-39-35(44)34(43)26-15-10-7-5-6-8-11-16-27(36(45)40-25-29-32(37(29,2)3)33(40)30(42)23-26)22-28(41)24-38(18-12-9-13-19-38)31-17-14-21-48(31,46)47/h4,26-27,29,31-33H,1,5-25H2,2-3H3,(H,39,44)/t26-,27-,29+,31-,32+,33-/m1/s1.

What are the key properties of 2-[(3R,12R,15S,16R,18S)-3-[3-[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide?

2-[(3R,12R,15S,16R,18S)-3-[3-[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide has a molecular weight of 686.96 g/mol, XLogP of 5.54, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,12R,15S,16R,18S)-3-[3-[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide is sourced from PubChem (CID 58311102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).