tert-butyl N-[(3S,4S,13S,16S,17R,19S)-13-formyl-4,18,18-trimethyl-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate;[2-oxo-2-(prop-2-enylamino)-1-[(3S,4S,13S,16S,17R,19S)-4,18,18-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]ethyl] acetate

C58H95N7O14 — CID 158389023

IUPACtert-butyl N-[(3S,4S,13S,16S,17R,19S)-13-formyl-4,18,18-trimethyl-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate;[2-oxo-2-(prop-2-enylamino)-1-[(3S,4S,13S,16S,17R,19S)-4,18,18-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]ethyl] acetate
SMILESC=CCNC(=O)C(OC(C)=O)[C@@H]1CCCCCCCO[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C.C[C@@H]1OCCCCCCC[C@@H](C=O)NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@H]1NC(=O)OC(C)(C)C)C3(C)C
InChIInChI=1S/C32H52N4O8.C26H43N3O6/c1-9-16-33-28(39)26(43-20(3)37)22-15-13-11-10-12-14-17-42-19(2)24(35-30(41)44-31(4,5)6)29(40)36-18-21-23(32(21,7)8)25(36)27(38)34-22;1-16-20(28-24(33)35-25(2,3)4)23(32)29-14-18-19(26(18,5)6)21(29)22(31)27-17(15-30)12-10-8-7-9-11-13-34-16/h9,19,21-26H,1,10-18H2,2-8H3,(H,33,39)(H,34,38)(H,35,41);15-21H,7-14H2,1-6H3,(H,27,31)(H,28,33)/t19-,21-,22-,23-,24-,25-,26?;16-,17-,18-,19-,20-,21-/m00/s1
InChIKeyGWSHDLYJFOJTBR-OQKPUXBASA-N
MW1114.43 g/mol
LogP5.65
Rot. Bonds8

About tert-butyl N-[(3S,4S,13S,16S,17R,19S)-13-formyl-4,18,18-trimethyl-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate;[2-oxo-2-(prop-2-enylamino)-1-[(3S,4S,13S,16S,17R,19S)-4,18,18-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]ethyl] acetate

tert-butyl N-[(3S,4S,13S,16S,17R,19S)-13-formyl-4,18,18-trimethyl-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate;[2-oxo-2-(prop-2-enylamino)-1-[(3S,4S,13S,16S,17R,19S)-4,18,18-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]ethyl] acetate (PubChem CID 158389023) has the molecular formula C58H95N7O14 and a molecular weight of 1114.43 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S,13S,16S,17R,19S)-13-formyl-4,18,18-trimethyl-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate;[2-oxo-2-(prop-2-enylamino)-1-[(3S,4S,13S,16S,17R,19S)-4,18,18-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]ethyl] acetate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4S,13S,16S,17R,19S)-13-formyl-4,18,18-trimethyl-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate;[2-oxo-2-(prop-2-enylamino)-1-[(3S,4S,13S,16S,17R,19S)-4,18,18-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]ethyl] acetate
PubChem CID158389023
Molecular FormulaC58H95N7O14
Molecular Weight1114.43 g/mol
Exact Mass1113.69
IUPAC Nametert-butyl N-[(3S,4S,13S,16S,17R,19S)-13-formyl-4,18,18-trimethyl-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate;[2-oxo-2-(prop-2-enylamino)-1-[(3S,4S,13S,16S,17R,19S)-4,18,18-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]ethyl] acetate
SMILESC=CCNC(=O)C(OC(C)=O)[C@@H]1CCCCCCCO[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C.C[C@@H]1OCCCCCCC[C@@H](C=O)NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@H]1NC(=O)OC(C)(C)C)C3(C)C
InChIInChI=1S/C32H52N4O8.C26H43N3O6/c1-9-16-33-28(39)26(43-20(3)37)22-15-13-11-10-12-14-17-42-19(2)24(35-30(41)44-31(4,5)6)29(40)36-18-21-23(32(21,7)8)25(36)27(38)34-22;1-16-20(28-24(33)35-25(2,3)4)23(32)29-14-18-19(26(18,5)6)21(29)22(31)27-17(15-30)12-10-8-7-9-11-13-34-16/h9,19,21-26H,1,10-18H2,2-8H3,(H,33,39)(H,34,38)(H,35,41);15-21H,7-14H2,1-6H3,(H,27,31)(H,28,33)/t19-,21-,22-,23-,24-,25-,26?;16-,17-,18-,19-,20-,21-/m00/s1
InChIKeyGWSHDLYJFOJTBR-OQKPUXBASA-N
XLogP5.65
TPSA266.41 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001114.43
LogP ≤ 55.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3S,4S,13S,16S,17R,19S)-13-formyl-4,18,18-trimethyl-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate;[2-oxo-2-(prop-2-enylamino)-1-[(3S,4S,13S,16S,17R,19S)-4,18,18-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]ethyl] acetate 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]-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
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
2-[(3S,4S,13R,16S,17R,19S)-3-[[(2S)-1-[ethylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-4,18,18-trimethyl-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide
CID 11308604
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
methyl 2-[[2-acetyloxy-2-[(3S,14S,17S,18R)-18-(2-hydroxy-2-methylpropyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,16-dioxo-1,15-diazabicyclo[15.3.0]icosan-14-yl]acetyl]amino]acetate
CID 143025123
tert-butyl N-[(3S,13S,16S,18R)-18-ethyl-13-[1-hydroxy-2-oxo-2-(prop-2-enylamino)ethyl]-2,15-dioxo-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-3-yl]carbamate
CID 88971959
tert-butyl N-[(3S,13S,16S,17R)-13-formyl-2,15-dioxo-17-propan-2-yl-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-3-yl]carbamate
CID 143025331
tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-formyl-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate;tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(hydroxymethyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
CID 161466551
2-[(3R,13R,16S,17R,19S)-3-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-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 11158364
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
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
N-cyclopropyl-2-[(3S,4S,13S,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-(3-methyl-6-methylidene-2,7-dioxoazepan-1-yl)butan-2-yl]carbamoylamino]-4,18,18-trimethyl-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide
CID 70263129

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S,13S,16S,17R,19S)-13-formyl-4,18,18-trimethyl-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate;[2-oxo-2-(prop-2-enylamino)-1-[(3S,4S,13S,16S,17R,19S)-4,18,18-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]ethyl] acetate?
The IUPAC name of tert-butyl N-[(3S,4S,13S,16S,17R,19S)-13-formyl-4,18,18-trimethyl-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate;[2-oxo-2-(prop-2-enylamino)-1-[(3S,4S,13S,16S,17R,19S)-4,18,18-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]ethyl] acetate (CID 158389023) is tert-butyl N-[(3S,4S,13S,16S,17R,19S)-13-formyl-4,18,18-trimethyl-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate;[2-oxo-2-(prop-2-enylamino)-1-[(3S,4S,13S,16S,17R,19S)-4,18,18-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]ethyl] acetate.
What is the SMILES notation for tert-butyl N-[(3S,4S,13S,16S,17R,19S)-13-formyl-4,18,18-trimethyl-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate;[2-oxo-2-(prop-2-enylamino)-1-[(3S,4S,13S,16S,17R,19S)-4,18,18-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]ethyl] acetate?
The canonical SMILES for tert-butyl N-[(3S,4S,13S,16S,17R,19S)-13-formyl-4,18,18-trimethyl-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate;[2-oxo-2-(prop-2-enylamino)-1-[(3S,4S,13S,16S,17R,19S)-4,18,18-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]ethyl] acetate is C=CCNC(=O)C(OC(C)=O)[C@@H]1CCCCCCCO[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C.C[C@@H]1OCCCCCCC[C@@H](C=O)NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@H]1NC(=O)OC(C)(C)C)C3(C)C.
What is the InChIKey of tert-butyl N-[(3S,4S,13S,16S,17R,19S)-13-formyl-4,18,18-trimethyl-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate;[2-oxo-2-(prop-2-enylamino)-1-[(3S,4S,13S,16S,17R,19S)-4,18,18-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]ethyl] acetate?
The InChIKey is GWSHDLYJFOJTBR-OQKPUXBASA-N. The full InChI is InChI=1S/C32H52N4O8.C26H43N3O6/c1-9-16-33-28(39)26(43-20(3)37)22-15-13-11-10-12-14-17-42-19(2)24(35-30(41)44-31(4,5)6)29(40)36-18-21-23(32(21,7)8)25(36)27(38)34-22;1-16-20(28-24(33)35-25(2,3)4)23(32)29-14-18-19(26(18,5)6)21(29)22(31)27-17(15-30)12-10-8-7-9-11-13-34-16/h9,19,21-26H,1,10-18H2,2-8H3,(H,33,39)(H,34,38)(H,35,41);15-21H,7-14H2,1-6H3,(H,27,31)(H,28,33)/t19-,21-,22-,23-,24-,25-,26?;16-,17-,18-,19-,20-,21-/m00/s1.
What are the key properties of tert-butyl N-[(3S,4S,13S,16S,17R,19S)-13-formyl-4,18,18-trimethyl-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate;[2-oxo-2-(prop-2-enylamino)-1-[(3S,4S,13S,16S,17R,19S)-4,18,18-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]ethyl] acetate?
tert-butyl N-[(3S,4S,13S,16S,17R,19S)-13-formyl-4,18,18-trimethyl-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate;[2-oxo-2-(prop-2-enylamino)-1-[(3S,4S,13S,16S,17R,19S)-4,18,18-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]ethyl] acetate has a molecular weight of 1114.43 g/mol, XLogP of 5.65, 8 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4S,13S,16S,17R,19S)-13-formyl-4,18,18-trimethyl-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate;[2-oxo-2-(prop-2-enylamino)-1-[(3S,4S,13S,16S,17R,19S)-4,18,18-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]ethyl] acetate is sourced from PubChem (CID 158389023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).