(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

C69H102N6O12 — CID 161316403

IUPAC(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
SMILESC=CCCC(=O)C(=O)[C@@H]1CCCCCCCCC[C@H](CC(=O)[C@@H](NC(=O)c2cnccn2)C2CCCCC2)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C.C=CCCC(=O)C(=O)[C@@H]1CCCCCCCCC[C@H](N)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C.O=CO
InChIInChI=1S/C41H58N4O6.C27H42N2O4.CH2O2/c1-4-5-20-32(46)38(49)28-18-12-9-7-6-8-10-13-19-29(40(51)45-26-30-35(41(30,2)3)37(45)34(48)23-28)24-33(47)36(27-16-14-11-15-17-27)44-39(50)31-25-42-21-22-43-31;1-4-5-15-21(30)25(32)18-13-11-9-7-6-8-10-12-14-20(28)26(33)29-17-19-23(27(19,2)3)24(29)22(31)16-18;2-1-3/h4,21-22,25,27-30,35-37H,1,5-20,23-24,26H2,2-3H3,(H,44,50);4,18-20,23-24H,1,5-17,28H2,2-3H3;1H,(H,2,3)/t28-,29-,30+,35+,36+,37-;18-,19+,20+,23+,24-;/m11./s1
InChIKeyVJOBOHFNGFJPPE-PRENWGIESA-N
MW1207.60 g/mol
LogP10.12
Rot. Bonds16

About (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

(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 (PubChem CID 161316403) has the molecular formula C69H102N6O12 and a molecular weight of 1207.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID161316403
Molecular FormulaC69H102N6O12
Molecular Weight1207.60 g/mol
Exact Mass1206.76
IUPAC Name(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
SMILESC=CCCC(=O)C(=O)[C@@H]1CCCCCCCCC[C@H](CC(=O)[C@@H](NC(=O)c2cnccn2)C2CCCCC2)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C.C=CCCC(=O)C(=O)[C@@H]1CCCCCCCCC[C@H](N)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C.O=CO
InChIInChI=1S/C41H58N4O6.C27H42N2O4.CH2O2/c1-4-5-20-32(46)38(49)28-18-12-9-7-6-8-10-13-19-29(40(51)45-26-30-35(41(30,2)3)37(45)34(48)23-28)24-33(47)36(27-16-14-11-15-17-27)44-39(50)31-25-42-21-22-43-31;1-4-5-15-21(30)25(32)18-13-11-9-7-6-8-10-12-14-20(28)26(33)29-17-19-23(27(19,2)3)24(29)22(31)16-18;2-1-3/h4,21-22,25,27-30,35-37H,1,5-20,23-24,26H2,2-3H3,(H,44,50);4,18-20,23-24H,1,5-17,28H2,2-3H3;1H,(H,2,3)/t28-,29-,30+,35+,36+,37-;18-,19+,20+,23+,24-;/m11./s1
InChIKeyVJOBOHFNGFJPPE-PRENWGIESA-N
XLogP10.12
TPSA278.31 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001207.60
LogP ≤ 510.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
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
tert-butyl 2-[(3R,14R,17S,18R,20S)-19,19-dimethyl-14-oxamoyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-3-yl]acetate
CID 58311380
N-[1-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-oxo-1-[(1R,2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide
CID 170035929
(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
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
N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(4S)-5,6-dioxodec-9-en-4-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide
CID 89057843
N-[(1S,4S)-4-tert-butyl-1-cyclohexyl-5-hydroxy-2-oxohex-5-enyl]pyrazine-2-carboxamide
CID 159024590
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
2-hydroxy-2-[(3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]acetamide
CID 58311438
N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 11377338
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCCC(=O)C(=O)[C@@H]1CCCCCCCCC[C@H](CC(=O)[C@@H](NC(=O)c2cnccn2)C2CCCCC2)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C.C=CCCC(=O)C(=O)[C@@H]1CCCCCCCCC[C@H](N)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C.O=CO.
What is the InChIKey of (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?
The InChIKey is VJOBOHFNGFJPPE-PRENWGIESA-N. The full InChI is InChI=1S/C41H58N4O6.C27H42N2O4.CH2O2/c1-4-5-20-32(46)38(49)28-18-12-9-7-6-8-10-13-19-29(40(51)45-26-30-35(41(30,2)3)37(45)34(48)23-28)24-33(47)36(27-16-14-11-15-17-27)44-39(50)31-25-42-21-22-43-31;1-4-5-15-21(30)25(32)18-13-11-9-7-6-8-10-12-14-20(28)26(33)29-17-19-23(27(19,2)3)24(29)22(31)16-18;2-1-3/h4,21-22,25,27-30,35-37H,1,5-20,23-24,26H2,2-3H3,(H,44,50);4,18-20,23-24H,1,5-17,28H2,2-3H3;1H,(H,2,3)/t28-,29-,30+,35+,36+,37-;18-,19+,20+,23+,24-;/m11./s1.
What are the key properties of (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?
(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 has a molecular weight of 1207.60 g/mol, XLogP of 10.12, 16 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 161316403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).