tert-butyl N-[(1S)-2-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-4-yl]-2-oxo-1-phenylethyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate

C34H44N4O6 — CID 25215772

IUPACtert-butyl N-[(1S)-2-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-4-yl]-2-oxo-1-phenylethyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
SMILESCC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)[C@H](C(=O)N1[C@@H]2C[C@H]3CC[C@]2(C(=O)N1c1ccccc1)C3(C)C)c1ccccc1
InChIInChI=1S/C34H44N4O6/c1-31(2,3)43-29(41)35-36(30(42)44-32(4,5)6)26(22-15-11-9-12-16-22)27(39)38-25-21-23-19-20-34(25,33(23,7)8)28(40)37(38)24-17-13-10-14-18-24/h9-18,23,25-26H,19-21H2,1-8H3,(H,35,41)/t23-,25-,26+,34+/m1/s1
InChIKeyIADZPXGZRPSXRT-TVSJJYGASA-N
MW604.75 g/mol
LogP6.39
Rot. Bonds4

About tert-butyl N-[(1S)-2-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-4-yl]-2-oxo-1-phenylethyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate

tert-butyl N-[(1S)-2-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-4-yl]-2-oxo-1-phenylethyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate (PubChem CID 25215772) has the molecular formula C34H44N4O6 and a molecular weight of 604.75 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-4-yl]-2-oxo-1-phenylethyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-4-yl]-2-oxo-1-phenylethyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
PubChem CID25215772
Molecular FormulaC34H44N4O6
Molecular Weight604.75 g/mol
Exact Mass604.33
IUPAC Nametert-butyl N-[(1S)-2-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-4-yl]-2-oxo-1-phenylethyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
SMILESCC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)[C@H](C(=O)N1[C@@H]2C[C@H]3CC[C@]2(C(=O)N1c1ccccc1)C3(C)C)c1ccccc1
InChIInChI=1S/C34H44N4O6/c1-31(2,3)43-29(41)35-36(30(42)44-32(4,5)6)26(22-15-11-9-12-16-22)27(39)38-25-21-23-19-20-34(25,33(23,7)8)28(40)37(38)24-17-13-10-14-18-24/h9-18,23,25-26H,19-21H2,1-8H3,(H,35,41)/t23-,25-,26+,34+/m1/s1
InChIKeyIADZPXGZRPSXRT-TVSJJYGASA-N
XLogP6.39
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.75
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[(1S)-2-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-4-yl]-2-oxo-1-phenylethyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[(3S)-1-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-4-yl]-1-oxopentan-3-yl]sulfanylacetate
CID 15496845
2-[(2R,3S)-2-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decane-4-carbonyl]-3-methylaziridin-1-yl]isoindole-1,3-dione
CID 10791037
methyl 3-[(3R)-1-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-4-yl]-1-oxopentan-3-yl]sulfanylpropanoate
CID 11282554
tert-butyl N-[(2R)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methyl-1-oxobutan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 11800338
tert-butyl N-[(1R)-2-oxo-1-phenyl-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]carbamate
CID 10667896
tert-butyl N-[(2R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 134984153
tert-butyl N-[(1S)-2-[(2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-2-oxo-1-phenylethyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 101080020
tert-butyl N-[(1S,3S,4S)-3-hydroxy-4-[[(1S)-1-phenylethyl]amino]cyclohexyl]carbamate
CID 126613815
tert-butyl N-[[(2S)-1-[(1R)-2-hydroxy-1-phenylethyl]piperidin-2-yl]methyl]carbamate
CID 59571671
tert-butyl N-[[1-(2-hydroxy-1-phenylethyl)piperidin-2-yl]methyl]carbamate
CID 23450123
tert-butyl N-[1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-propan-2-ylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18057264
tert-butyl N-[2-oxo-3-(1-phenylethyl)-3-azabicyclo[3.1.0]hexan-1-yl]carbamate
CID 144619198

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-4-yl]-2-oxo-1-phenylethyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-4-yl]-2-oxo-1-phenylethyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate (CID 25215772) is tert-butyl N-[(1S)-2-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-4-yl]-2-oxo-1-phenylethyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-4-yl]-2-oxo-1-phenylethyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-4-yl]-2-oxo-1-phenylethyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate is CC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)[C@H](C(=O)N1[C@@H]2C[C@H]3CC[C@]2(C(=O)N1c1ccccc1)C3(C)C)c1ccccc1.
What is the InChIKey of tert-butyl N-[(1S)-2-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-4-yl]-2-oxo-1-phenylethyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The InChIKey is IADZPXGZRPSXRT-TVSJJYGASA-N. The full InChI is InChI=1S/C34H44N4O6/c1-31(2,3)43-29(41)35-36(30(42)44-32(4,5)6)26(22-15-11-9-12-16-22)27(39)38-25-21-23-19-20-34(25,33(23,7)8)28(40)37(38)24-17-13-10-14-18-24/h9-18,23,25-26H,19-21H2,1-8H3,(H,35,41)/t23-,25-,26+,34+/m1/s1.
What are the key properties of tert-butyl N-[(1S)-2-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-4-yl]-2-oxo-1-phenylethyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
tert-butyl N-[(1S)-2-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-4-yl]-2-oxo-1-phenylethyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate has a molecular weight of 604.75 g/mol, XLogP of 6.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-4-yl]-2-oxo-1-phenylethyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate is sourced from PubChem (CID 25215772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).