2-[(3S,13S,16S,17S)-3-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-17-methyl-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxo-N-prop-2-enylacetamide

C37H62N6O6 — CID 143025237

About 2-[(3S,13S,16S,17S)-3-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-17-methyl-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxo-N-prop-2-enylacetamide

2-[(3S,13S,16S,17S)-3-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-17-methyl-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxo-N-prop-2-enylacetamide (PubChem CID 143025237) has the molecular formula C37H62N6O6 and a molecular weight of 686.94 g/mol. Its IUPAC name is 2-[(3S,13S,16S,17S)-3-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-17-methyl-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxo-N-prop-2-enylacetamide.

Molecular Properties

• Compound Name: 2-[(3S,13S,16S,17S)-3-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-17-methyl-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxo-N-prop-2-enylacetamide
• PubChem CID: 143025237
• Molecular Formula: C37H62N6O6
• Molecular Weight: 686.94 g/mol
• Exact Mass: 686.47
• IUPAC Name: 2-[(3S,13S,16S,17S)-3-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-17-methyl-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxo-N-prop-2-enylacetamide
• SMILES: C=CCNC(=O)C(=O)[C@@H]1CCCCCCCCC[C@H](NC(=O)N[C@H](CN2CCC(C)(C)CC2=O)C(C)(C)C)C(=O)N2CC[C@H](C)[C@H]2C(=O)N1
• InChI: InChI=1S/C37H62N6O6/c1-8-20-38-33(47)31(45)26-16-14-12-10-9-11-13-15-17-27(34(48)43-21-18-25(2)30(43)32(46)39-26)40-35(49)41-28(36(3,4)5)24-42-22-19-37(6,7)23-29(42)44/h8,25-28,30H,1,9-24H2,2-7H3,(H,38,47)(H,39,46)(H2,40,41,49)/t25-,26-,27-,28+,30-/m0/s1
• InChIKey: JWLASQVLRAMLHM-UFEOFEBPSA-N
• XLogP: 3.84
• TPSA: 157.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	686.94
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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,13S,16S,17S)-3-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-17-methyl-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxo-N-prop-2-enylacetamide?

The IUPAC name of 2-[(3S,13S,16S,17S)-3-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-17-methyl-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxo-N-prop-2-enylacetamide (CID 143025237) is 2-[(3S,13S,16S,17S)-3-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-17-methyl-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxo-N-prop-2-enylacetamide.

What is the SMILES notation for 2-[(3S,13S,16S,17S)-3-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-17-methyl-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxo-N-prop-2-enylacetamide?

The canonical SMILES for 2-[(3S,13S,16S,17S)-3-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-17-methyl-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxo-N-prop-2-enylacetamide is C=CCNC(=O)C(=O)[C@@H]1CCCCCCCCC[C@H](NC(=O)N[C@H](CN2CCC(C)(C)CC2=O)C(C)(C)C)C(=O)N2CC[C@H](C)[C@H]2C(=O)N1.

What is the InChIKey of 2-[(3S,13S,16S,17S)-3-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-17-methyl-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxo-N-prop-2-enylacetamide?

The InChIKey is JWLASQVLRAMLHM-UFEOFEBPSA-N. The full InChI is InChI=1S/C37H62N6O6/c1-8-20-38-33(47)31(45)26-16-14-12-10-9-11-13-15-17-27(34(48)43-21-18-25(2)30(43)32(46)39-26)40-35(49)41-28(36(3,4)5)24-42-22-19-37(6,7)23-29(42)44/h8,25-28,30H,1,9-24H2,2-7H3,(H,38,47)(H,39,46)(H2,40,41,49)/t25-,26-,27-,28+,30-/m0/s1.

What are the key properties of 2-[(3S,13S,16S,17S)-3-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-17-methyl-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxo-N-prop-2-enylacetamide?

2-[(3S,13S,16S,17S)-3-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-17-methyl-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxo-N-prop-2-enylacetamide has a molecular weight of 686.94 g/mol, XLogP of 3.84, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,13S,16S,17S)-3-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-17-methyl-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxo-N-prop-2-enylacetamide is sourced from PubChem (CID 143025237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).