tert-butyl N-[(3S,13S,16S,17R,19S)-13-(carbamoylcarbonyl)-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.0^{17,19}]icosan-3-yl]carbamate

C27H44N4O6 — CID 25190649

IUPACtert-butyl N-[(3S,13S,16S,17R,19S)-18,18-dimethyl-13-oxamoyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate
SMILESCC1([C@@H]2[C@H]1[C@H]3C(=O)N[C@@H](CCCCCCCCC[C@@H](C(=O)N3C2)NC(=O)OC(C)(C)C)C(=O)C(=O)N)C
InChIInChI=1S/C27H44N4O6/c1-26(2,3)37-25(36)30-18-14-12-10-8-6-7-9-11-13-17(21(32)22(28)33)29-23(34)20-19-16(27(19,4)5)15-31(20)24(18)35/h16-20H,6-15H2,1-5H3,(H2,28,33)(H,29,34)(H,30,36)/t16-,17-,18-,19-,20-/m0/s1
InChIKeyAPKSIFMITNSEJK-HVTWWXFQSA-N
MW520.70 g/mol
LogP3.90
Rot. Bonds5

About tert-butyl N-[(3S,13S,16S,17R,19S)-13-(carbamoylcarbonyl)-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.0^{17,19}]icosan-3-yl]carbamate

tert-butyl N-[(3S,13S,16S,17R,19S)-13-(carbamoylcarbonyl)-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.0^{17,19}]icosan-3-yl]carbamate (PubChem CID 25190649) has the molecular formula C27H44N4O6 and a molecular weight of 520.70 g/mol. Its IUPAC name is tert-butyl N-[(3S,13S,16S,17R,19S)-18,18-dimethyl-13-oxamoyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,13S,16S,17R,19S)-13-(carbamoylcarbonyl)-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.0^{17,19}]icosan-3-yl]carbamate
PubChem CID25190649
Molecular FormulaC27H44N4O6
Molecular Weight520.70 g/mol
Exact Mass520.33
IUPAC Nametert-butyl N-[(3S,13S,16S,17R,19S)-18,18-dimethyl-13-oxamoyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate
SMILESCC1([C@@H]2[C@H]1[C@H]3C(=O)N[C@@H](CCCCCCCCC[C@@H](C(=O)N3C2)NC(=O)OC(C)(C)C)C(=O)C(=O)N)C
InChIInChI=1S/C27H44N4O6/c1-26(2,3)37-25(36)30-18-14-12-10-8-6-7-9-11-13-17(21(32)22(28)33)29-23(34)20-19-16(27(19,4)5)15-31(20)24(18)35/h16-20H,6-15H2,1-5H3,(H2,28,33)(H,29,34)(H,30,36)/t16-,17-,18-,19-,20-/m0/s1
InChIKeyAPKSIFMITNSEJK-HVTWWXFQSA-N
XLogP3.90
TPSA148.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity911

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.70
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3S,13S,16S,17R,19S)-13-(carbamoylcarbonyl)-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.0^{17,19}]icosan-3-yl]carbamate with MolForge

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Related Compounds

Boceprevir
CID 10324367
4-cyclobutyl-3-{[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(propan-2-ylcarbamoyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]formamido}-2-oxobutanamide
CID 10029184
tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-6,6-dimethyl-2-{[1-oxo-1-(prop-2-en-1-ylcarbamoyl)pentan-2-yl]carbamoyl}-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
CID 16087150
tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[(1-carbamoyl-1-oxopentan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 16087152
tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[(1-carbamoyl-1-oxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 16087156
tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[(1-carbamoyl-4-methyl-1-oxopent-4-en-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 16087157
tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[(1-carbamoyl-4-methyl-1-oxopentan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 16087158
tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[(1-carbamoyl-3-cyclobutyl-1-oxopropan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 16087159
tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[(1-carbamoyl-4,4,4-trifluoro-1-oxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 16087162
tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[(1-carbamoyl-3-cyclopropyl-1-oxopropan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclopentyl-2-oxoethyl]carbamate
CID 16087163
tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[(1-carbamoyl-3-cyclobutyl-1-oxopropan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 16087165
tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[(1-carbamoyl-3-cyclobutyl-1-oxopropan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate
CID 16087167

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,13S,16S,17R,19S)-13-(carbamoylcarbonyl)-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.0^{17,19}]icosan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,13S,16S,17R,19S)-13-(carbamoylcarbonyl)-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.0^{17,19}]icosan-3-yl]carbamate (CID 25190649) is tert-butyl N-[(3S,13S,16S,17R,19S)-18,18-dimethyl-13-oxamoyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,13S,16S,17R,19S)-13-(carbamoylcarbonyl)-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.0^{17,19}]icosan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,13S,16S,17R,19S)-13-(carbamoylcarbonyl)-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.0^{17,19}]icosan-3-yl]carbamate is CC1([C@@H]2[C@H]1[C@H]3C(=O)N[C@@H](CCCCCCCCC[C@@H](C(=O)N3C2)NC(=O)OC(C)(C)C)C(=O)C(=O)N)C.
What is the InChIKey of tert-butyl N-[(3S,13S,16S,17R,19S)-13-(carbamoylcarbonyl)-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.0^{17,19}]icosan-3-yl]carbamate?
The InChIKey is APKSIFMITNSEJK-HVTWWXFQSA-N. The full InChI is InChI=1S/C27H44N4O6/c1-26(2,3)37-25(36)30-18-14-12-10-8-6-7-9-11-13-17(21(32)22(28)33)29-23(34)20-19-16(27(19,4)5)15-31(20)24(18)35/h16-20H,6-15H2,1-5H3,(H2,28,33)(H,29,34)(H,30,36)/t16-,17-,18-,19-,20-/m0/s1.
What are the key properties of tert-butyl N-[(3S,13S,16S,17R,19S)-13-(carbamoylcarbonyl)-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.0^{17,19}]icosan-3-yl]carbamate?
tert-butyl N-[(3S,13S,16S,17R,19S)-13-(carbamoylcarbonyl)-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.0^{17,19}]icosan-3-yl]carbamate has a molecular weight of 520.70 g/mol, XLogP of 3.90, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,13S,16S,17R,19S)-13-(carbamoylcarbonyl)-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.0^{17,19}]icosan-3-yl]carbamate is sourced from PubChem (CID 25190649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).