tert-butyl N-[(3S,13S,16S,17R,19S)-13-(hydroxymethyl)-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate;ethyl (3S,13S,16S,17R,19S)-18,18-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosane-13-carboxylate

C54H92N6O11 — CID 159154135

IUPACtert-butyl N-[(3S,13S,16S,17R,19S)-13-(hydroxymethyl)-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate;ethyl (3S,13S,16S,17R,19S)-18,18-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosane-13-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCCCCCC[C@@H](CO)NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C.CCOC(=O)[C@@H]1CCCCCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C
InChIInChI=1S/C28H47N3O6.C26H45N3O5/c1-7-36-25(34)20-16-14-12-10-8-9-11-13-15-19(30-26(35)37-27(2,3)4)24(33)31-17-18-21(28(18,5)6)22(31)23(32)29-20;1-25(2,3)34-24(33)28-19-14-12-10-8-6-7-9-11-13-17(16-30)27-22(31)21-20-18(26(20,4)5)15-29(21)23(19)32/h18-22H,7-17H2,1-6H3,(H,29,32)(H,30,35);17-21,30H,6-16H2,1-5H3,(H,27,31)(H,28,33)/t18-,19-,20-,21-,22-;17-,18-,19-,20-,21-/m00/s1
InChIKeyKJRFPAUOXMOMRG-ICNPWROLSA-N
MW1001.36 g/mol
LogP7.30
Rot. Bonds5

About tert-butyl N-[(3S,13S,16S,17R,19S)-13-(hydroxymethyl)-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate;ethyl (3S,13S,16S,17R,19S)-18,18-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosane-13-carboxylate

tert-butyl N-[(3S,13S,16S,17R,19S)-13-(hydroxymethyl)-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate;ethyl (3S,13S,16S,17R,19S)-18,18-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosane-13-carboxylate (PubChem CID 159154135) has the molecular formula C54H92N6O11 and a molecular weight of 1001.36 g/mol. Its IUPAC name is tert-butyl N-[(3S,13S,16S,17R,19S)-13-(hydroxymethyl)-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate;ethyl (3S,13S,16S,17R,19S)-18,18-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosane-13-carboxylate.

Molecular Properties

Compound Nametert-butyl N-[(3S,13S,16S,17R,19S)-13-(hydroxymethyl)-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate;ethyl (3S,13S,16S,17R,19S)-18,18-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosane-13-carboxylate
PubChem CID159154135
Molecular FormulaC54H92N6O11
Molecular Weight1001.36 g/mol
Exact Mass1000.68
IUPAC Nametert-butyl N-[(3S,13S,16S,17R,19S)-13-(hydroxymethyl)-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate;ethyl (3S,13S,16S,17R,19S)-18,18-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosane-13-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCCCCCC[C@@H](CO)NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C.CCOC(=O)[C@@H]1CCCCCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C
InChIInChI=1S/C28H47N3O6.C26H45N3O5/c1-7-36-25(34)20-16-14-12-10-8-9-11-13-15-19(30-26(35)37-27(2,3)4)24(33)31-17-18-21(28(18,5)6)22(31)23(32)29-20;1-25(2,3)34-24(33)28-19-14-12-10-8-6-7-9-11-13-17(16-30)27-22(31)21-20-18(26(20,4)5)15-29(21)23(19)32/h18-22H,7-17H2,1-6H3,(H,29,32)(H,30,35);17-21,30H,6-16H2,1-5H3,(H,27,31)(H,28,33)/t18-,19-,20-,21-,22-;17-,18-,19-,20-,21-/m00/s1
InChIKeyKJRFPAUOXMOMRG-ICNPWROLSA-N
XLogP7.30
TPSA222.01 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001001.36
LogP ≤ 57.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl N-[(3S,13S,16S,17R,19S)-13-(hydroxymethyl)-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate;ethyl (3S,13S,16S,17R,19S)-18,18-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosane-13-carboxylate with MolForge

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Related Compounds

tert-butyl N-[(3S,13S,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-[2-oxo-2-(prop-2-enylamino)acetyl]-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate
CID 16755999
tert-butyl N-[(14S,17S,18R,20S)-14-[2-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate
CID 86572579
tert-butyl N-[(3S,13S,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-[2-oxo-2-(prop-2-enylamino)acetyl]-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate;tert-butyl N-[(3S,13S,16S,17R,19S)-13-[1-hydroxy-2-oxo-2-(prop-2-enylamino)ethyl]-18,18-dimethyl-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate
CID 159731760
methyl (1S,4S,6S,10R,15S,19S,21R)-15-(3,3-dimethylbutanoylamino)-20,20-dimethyl-2,7,16-trioxo-3,8,17-triazatetracyclo[15.4.0.06,10.019,21]henicosane-4-carboxylate
CID 172579701
2-[(3S,12S,15S,16R,18S)-3-amino-17,17-dimethyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-N-(cyclopropylmethyl)-2-oxoacetamide
CID 70335658
ethyl 2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetate
CID 10615174
2-[(3R,13R,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide
CID 11456519
2-[(3S,12S,15S,18S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-17,17-dimethyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-propylacetamide
CID 147127211
tert-butyl N-[(3S,12S,15S,16R)-12-[2-(cyclopropylamino)-2-oxoacetyl]-16-ethenyl-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadecan-3-yl]carbamate
CID 70335686
2-[(3S,13S,16R,17R,19S)-3-(2-tert-butylsulfonylethylcarbamoylamino)-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide
CID 24965676
2-[(3R,14R,17S,18R,20S)-3-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide
CID 42600355
tert-butyl N-[(3S,13S,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-[2-oxo-2-(prop-2-enylamino)acetyl]-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate;2-[(3S,13S,16S,17R,19S)-3-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide;2-[(3S,13S,16S,17R,19S)-3-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide;2-[(3S,13S,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide;2-[(3S,13S,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide
CID 162207368

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,13S,16S,17R,19S)-13-(hydroxymethyl)-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate;ethyl (3S,13S,16S,17R,19S)-18,18-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosane-13-carboxylate?
The IUPAC name of tert-butyl N-[(3S,13S,16S,17R,19S)-13-(hydroxymethyl)-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate;ethyl (3S,13S,16S,17R,19S)-18,18-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosane-13-carboxylate (CID 159154135) is tert-butyl N-[(3S,13S,16S,17R,19S)-13-(hydroxymethyl)-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate;ethyl (3S,13S,16S,17R,19S)-18,18-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosane-13-carboxylate.
What is the SMILES notation for tert-butyl N-[(3S,13S,16S,17R,19S)-13-(hydroxymethyl)-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate;ethyl (3S,13S,16S,17R,19S)-18,18-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosane-13-carboxylate?
The canonical SMILES for tert-butyl N-[(3S,13S,16S,17R,19S)-13-(hydroxymethyl)-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate;ethyl (3S,13S,16S,17R,19S)-18,18-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosane-13-carboxylate is CC(C)(C)OC(=O)N[C@H]1CCCCCCCCC[C@@H](CO)NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C.CCOC(=O)[C@@H]1CCCCCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C.
What is the InChIKey of tert-butyl N-[(3S,13S,16S,17R,19S)-13-(hydroxymethyl)-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate;ethyl (3S,13S,16S,17R,19S)-18,18-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosane-13-carboxylate?
The InChIKey is KJRFPAUOXMOMRG-ICNPWROLSA-N. The full InChI is InChI=1S/C28H47N3O6.C26H45N3O5/c1-7-36-25(34)20-16-14-12-10-8-9-11-13-15-19(30-26(35)37-27(2,3)4)24(33)31-17-18-21(28(18,5)6)22(31)23(32)29-20;1-25(2,3)34-24(33)28-19-14-12-10-8-6-7-9-11-13-17(16-30)27-22(31)21-20-18(26(20,4)5)15-29(21)23(19)32/h18-22H,7-17H2,1-6H3,(H,29,32)(H,30,35);17-21,30H,6-16H2,1-5H3,(H,27,31)(H,28,33)/t18-,19-,20-,21-,22-;17-,18-,19-,20-,21-/m00/s1.
What are the key properties of tert-butyl N-[(3S,13S,16S,17R,19S)-13-(hydroxymethyl)-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate;ethyl (3S,13S,16S,17R,19S)-18,18-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosane-13-carboxylate?
tert-butyl N-[(3S,13S,16S,17R,19S)-13-(hydroxymethyl)-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate;ethyl (3S,13S,16S,17R,19S)-18,18-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosane-13-carboxylate has a molecular weight of 1001.36 g/mol, XLogP of 7.30, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,13S,16S,17R,19S)-13-(hydroxymethyl)-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate;ethyl (3S,13S,16S,17R,19S)-18,18-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosane-13-carboxylate is sourced from PubChem (CID 159154135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).