(3S,13R,16S,17R,19S)-3-[(2S)-3,3-dimethyl-2-[(2-oxopiperidin-1-yl)methyl]butyl]-18,18-dimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione

C38H60N2O6 — CID 58311262

IUPAC(3S,13R,16S,17R,19S)-3-[(2S)-3,3-dimethyl-2-[(2-oxopiperidin-1-yl)methyl]butyl]-18,18-dimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
SMILESC=CCCC(=O)C(=O)[C@@H]1CCCCCCCOC[C@H](C[C@H](CN2CCCCC2=O)C(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C
InChIInChI=1S/C38H60N2O6/c1-7-8-17-30(41)35(44)26-16-12-10-9-11-15-20-46-25-27(21-28(37(2,3)4)23-39-19-14-13-18-32(39)43)36(45)40-24-29-33(38(29,5)6)34(40)31(42)22-26/h7,26-29,33-34H,1,8-25H2,2-6H3/t26-,27+,28-,29+,33+,34-/m1/s1
InChIKeyTXTFABNNEKZPQD-PGGXUSSMSA-N
MW640.91 g/mol
LogP6.20
Rot. Bonds9

About (3S,13R,16S,17R,19S)-3-[(2S)-3,3-dimethyl-2-[(2-oxopiperidin-1-yl)methyl]butyl]-18,18-dimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione

(3S,13R,16S,17R,19S)-3-[(2S)-3,3-dimethyl-2-[(2-oxopiperidin-1-yl)methyl]butyl]-18,18-dimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione (PubChem CID 58311262) has the molecular formula C38H60N2O6 and a molecular weight of 640.91 g/mol. Its IUPAC name is (3S,13R,16S,17R,19S)-3-[(2S)-3,3-dimethyl-2-[(2-oxopiperidin-1-yl)methyl]butyl]-18,18-dimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione.

Molecular Properties

Compound Name(3S,13R,16S,17R,19S)-3-[(2S)-3,3-dimethyl-2-[(2-oxopiperidin-1-yl)methyl]butyl]-18,18-dimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
PubChem CID58311262
Molecular FormulaC38H60N2O6
Molecular Weight640.91 g/mol
Exact Mass640.45
IUPAC Name(3S,13R,16S,17R,19S)-3-[(2S)-3,3-dimethyl-2-[(2-oxopiperidin-1-yl)methyl]butyl]-18,18-dimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
SMILESC=CCCC(=O)C(=O)[C@@H]1CCCCCCCOC[C@H](C[C@H](CN2CCCCC2=O)C(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C
InChIInChI=1S/C38H60N2O6/c1-7-8-17-30(41)35(44)26-16-12-10-9-11-15-20-46-25-27(21-28(37(2,3)4)23-39-19-14-13-18-32(39)43)36(45)40-24-29-33(38(29,5)6)34(40)31(42)22-26/h7,26-29,33-34H,1,8-25H2,2-6H3/t26-,27+,28-,29+,33+,34-/m1/s1
InChIKeyTXTFABNNEKZPQD-PGGXUSSMSA-N
XLogP6.20
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.91
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,13R,16S,17R,19S)-3-[(2S)-3,3-dimethyl-2-[(2-oxopiperidin-1-yl)methyl]butyl]-18,18-dimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione with MolForge

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Related Compounds

N-[(2S)-2-tert-butyl-5-[(3S,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]-4-oxopentyl]-N-methylethanesulfonamide
CID 58311143
(3S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-3-[2-oxo-3-[1-(pyrrolidin-1-ylsulfonylmethyl)cyclohexyl]propyl]-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
CID 58311200
N-cyclopropyl-2-[(3S,4S,13R,16S,17R,19S)-3-[(4S)-4-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide
CID 58311362
2-[(3S,13R,16S,17R,19S)-3-[3-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide
CID 58311210
(3S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(5S)-2-ethyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
CID 58311278
(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(2S)-1,1-dioxothian-2-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione;(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(2R)-1,1-dioxothian-2-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione;(3R,14R,17S,18R,20S)-14-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-19,19-dimethyl-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione;(3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-17,17-dimethyl-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione;2-[(3R,14R,17S,18R,20S)-3-[3-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-prop-2-enylacetamide;2-[(3S,13R,16S,17R,19S)-3-[3-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide
CID 161056269
tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(1-hydroxy-2-oxohex-5-enyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
CID 58311289
(3S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-10,10-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
CID 58311368
(3S,13R,16S,17R,19S)-3-amino-18,18-dimethyl-13-(2-oxohex-5-enoyl)-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione;N-[(1S)-1-cyclohexyl-3-[(3R,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-(2-oxohex-5-enoyl)-1-azatricyclo[14.4.0.017,19]icosan-3-yl]-2-oxopropyl]pyrazine-2-carboxamide;formic acid
CID 161316403
tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-4,18,18-trimethyl-2,15-dioxo-13-(2-oxohexanoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
CID 58311103
(3R,13R,16S,17R,19S)-3-[3-[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]-2-oxopropyl]-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
CID 58311427
N-cyclopropyl-2-[(3S,13R,16S,17R,19S)-18,18-dimethyl-3-[3-[1-[(5R)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide
CID 58310998

Frequently Asked Questions

What is the IUPAC name of (3S,13R,16S,17R,19S)-3-[(2S)-3,3-dimethyl-2-[(2-oxopiperidin-1-yl)methyl]butyl]-18,18-dimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione?
The IUPAC name of (3S,13R,16S,17R,19S)-3-[(2S)-3,3-dimethyl-2-[(2-oxopiperidin-1-yl)methyl]butyl]-18,18-dimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione (CID 58311262) is (3S,13R,16S,17R,19S)-3-[(2S)-3,3-dimethyl-2-[(2-oxopiperidin-1-yl)methyl]butyl]-18,18-dimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione.
What is the SMILES notation for (3S,13R,16S,17R,19S)-3-[(2S)-3,3-dimethyl-2-[(2-oxopiperidin-1-yl)methyl]butyl]-18,18-dimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione?
The canonical SMILES for (3S,13R,16S,17R,19S)-3-[(2S)-3,3-dimethyl-2-[(2-oxopiperidin-1-yl)methyl]butyl]-18,18-dimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione is C=CCCC(=O)C(=O)[C@@H]1CCCCCCCOC[C@H](C[C@H](CN2CCCCC2=O)C(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C.
What is the InChIKey of (3S,13R,16S,17R,19S)-3-[(2S)-3,3-dimethyl-2-[(2-oxopiperidin-1-yl)methyl]butyl]-18,18-dimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione?
The InChIKey is TXTFABNNEKZPQD-PGGXUSSMSA-N. The full InChI is InChI=1S/C38H60N2O6/c1-7-8-17-30(41)35(44)26-16-12-10-9-11-15-20-46-25-27(21-28(37(2,3)4)23-39-19-14-13-18-32(39)43)36(45)40-24-29-33(38(29,5)6)34(40)31(42)22-26/h7,26-29,33-34H,1,8-25H2,2-6H3/t26-,27+,28-,29+,33+,34-/m1/s1.
What are the key properties of (3S,13R,16S,17R,19S)-3-[(2S)-3,3-dimethyl-2-[(2-oxopiperidin-1-yl)methyl]butyl]-18,18-dimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione?
(3S,13R,16S,17R,19S)-3-[(2S)-3,3-dimethyl-2-[(2-oxopiperidin-1-yl)methyl]butyl]-18,18-dimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione has a molecular weight of 640.91 g/mol, XLogP of 6.20, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,13R,16S,17R,19S)-3-[(2S)-3,3-dimethyl-2-[(2-oxopiperidin-1-yl)methyl]butyl]-18,18-dimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione is sourced from PubChem (CID 58311262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).