ethyl (2S)-2-[[(1S,2S,3R,5S)-6,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.1]heptane-3-carbonyl]amino]-3-phenylpropanoate

C26H38N2O5 — CID 102413255

IUPACethyl (2S)-2-[[(1S,2S,3R,5S)-6,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.1]heptane-3-carbonyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@@H]2C[C@H]([C@@H]1NC(=O)OC(C)(C)C)C2(C)C
InChIInChI=1S/C26H38N2O5/c1-7-32-23(30)20(13-16-11-9-8-10-12-16)27-22(29)18-14-17-15-19(26(17,5)6)21(18)28-24(31)33-25(2,3)4/h8-12,17-21H,7,13-15H2,1-6H3,(H,27,29)(H,28,31)/t17-,18-,19-,20+,21-/m1/s1
InChIKeyYDMLKICVYIRROM-SSSFQFABSA-N
MW458.60 g/mol
LogP3.85
Rot. Bonds7

About ethyl (2S)-2-[[(1S,2S,3R,5S)-6,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.1]heptane-3-carbonyl]amino]-3-phenylpropanoate

ethyl (2S)-2-[[(1S,2S,3R,5S)-6,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.1]heptane-3-carbonyl]amino]-3-phenylpropanoate (PubChem CID 102413255) has the molecular formula C26H38N2O5 and a molecular weight of 458.60 g/mol. Its IUPAC name is ethyl (2S)-2-[[(1S,2S,3R,5S)-6,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.1]heptane-3-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(1S,2S,3R,5S)-6,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.1]heptane-3-carbonyl]amino]-3-phenylpropanoate
PubChem CID102413255
Molecular FormulaC26H38N2O5
Molecular Weight458.60 g/mol
Exact Mass458.28
IUPAC Nameethyl (2S)-2-[[(1S,2S,3R,5S)-6,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.1]heptane-3-carbonyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@@H]2C[C@H]([C@@H]1NC(=O)OC(C)(C)C)C2(C)C
InChIInChI=1S/C26H38N2O5/c1-7-32-23(30)20(13-16-11-9-8-10-12-16)27-22(29)18-14-17-15-19(26(17,5)6)21(18)28-24(31)33-25(2,3)4/h8-12,17-21H,7,13-15H2,1-6H3,(H,27,29)(H,28,31)/t17-,18-,19-,20+,21-/m1/s1
InChIKeyYDMLKICVYIRROM-SSSFQFABSA-N
XLogP3.85
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl (2S)-2-[[(1S,2S,3R,5S)-6,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.1]heptane-3-carbonyl]amino]-3-phenylpropanoate 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

ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 12879039
butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 71223995
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-phenylbutanoate
CID 101174763
ethyl (2S)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 89458542
benzyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]-3-phenylpropanoate
CID 54143989
ethyl 3-(4-tert-butylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 69400252
4-benzyl-5-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 68994839
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate;pyridine-3-carboxylic acid
CID 159816732
ethyl (2S)-2-[[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoyl]amino]-3-phenylpropanoate
CID 131712163
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate
CID 11349880
diethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanedioate
CID 175449754

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(1S,2S,3R,5S)-6,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.1]heptane-3-carbonyl]amino]-3-phenylpropanoate?
The IUPAC name of ethyl (2S)-2-[[(1S,2S,3R,5S)-6,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.1]heptane-3-carbonyl]amino]-3-phenylpropanoate (CID 102413255) is ethyl (2S)-2-[[(1S,2S,3R,5S)-6,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.1]heptane-3-carbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for ethyl (2S)-2-[[(1S,2S,3R,5S)-6,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.1]heptane-3-carbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for ethyl (2S)-2-[[(1S,2S,3R,5S)-6,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.1]heptane-3-carbonyl]amino]-3-phenylpropanoate is CCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@@H]2C[C@H]([C@@H]1NC(=O)OC(C)(C)C)C2(C)C.
What is the InChIKey of ethyl (2S)-2-[[(1S,2S,3R,5S)-6,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.1]heptane-3-carbonyl]amino]-3-phenylpropanoate?
The InChIKey is YDMLKICVYIRROM-SSSFQFABSA-N. The full InChI is InChI=1S/C26H38N2O5/c1-7-32-23(30)20(13-16-11-9-8-10-12-16)27-22(29)18-14-17-15-19(26(17,5)6)21(18)28-24(31)33-25(2,3)4/h8-12,17-21H,7,13-15H2,1-6H3,(H,27,29)(H,28,31)/t17-,18-,19-,20+,21-/m1/s1.
What are the key properties of ethyl (2S)-2-[[(1S,2S,3R,5S)-6,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.1]heptane-3-carbonyl]amino]-3-phenylpropanoate?
ethyl (2S)-2-[[(1S,2S,3R,5S)-6,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.1]heptane-3-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 458.60 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(1S,2S,3R,5S)-6,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.1]heptane-3-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 102413255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).