propan-2-yl (2S)-2-[[(1R,2S,6R,7S)-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carbonyl]amino]pentanoate

C25H31NO4 — CID 101062295

IUPACpropan-2-yl (2S)-2-[[(1R,2S,6R,7S)-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carbonyl]amino]pentanoate
SMILESCCC[C@H](NC(=O)C1=C(c2ccccc2)C(=O)[C@@H]2[C@H]3CC[C@H](C3)[C@H]12)C(=O)OC(C)C
InChIInChI=1S/C25H31NO4/c1-4-8-18(25(29)30-14(2)3)26-24(28)22-19-16-11-12-17(13-16)21(19)23(27)20(22)15-9-6-5-7-10-15/h5-7,9-10,14,16-19,21H,4,8,11-13H2,1-3H3,(H,26,28)/t16-,17+,18+,19+,21-/m1/s1
InChIKeyCLMAUQYAGALDAX-QFCZJPRCSA-N
MW409.53 g/mol
LogP3.92
Rot. Bonds7

About propan-2-yl (2S)-2-[[(1R,2S,6R,7S)-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carbonyl]amino]pentanoate

propan-2-yl (2S)-2-[[(1R,2S,6R,7S)-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carbonyl]amino]pentanoate (PubChem CID 101062295) has the molecular formula C25H31NO4 and a molecular weight of 409.53 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[(1R,2S,6R,7S)-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carbonyl]amino]pentanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[(1R,2S,6R,7S)-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carbonyl]amino]pentanoate
PubChem CID101062295
Molecular FormulaC25H31NO4
Molecular Weight409.53 g/mol
Exact Mass409.23
IUPAC Namepropan-2-yl (2S)-2-[[(1R,2S,6R,7S)-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carbonyl]amino]pentanoate
SMILESCCC[C@H](NC(=O)C1=C(c2ccccc2)C(=O)[C@@H]2[C@H]3CC[C@H](C3)[C@H]12)C(=O)OC(C)C
InChIInChI=1S/C25H31NO4/c1-4-8-18(25(29)30-14(2)3)26-24(28)22-19-16-11-12-17(13-16)21(19)23(27)20(22)15-9-6-5-7-10-15/h5-7,9-10,14,16-19,21H,4,8,11-13H2,1-3H3,(H,26,28)/t16-,17+,18+,19+,21-/m1/s1
InChIKeyCLMAUQYAGALDAX-QFCZJPRCSA-N
XLogP3.92
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze propan-2-yl (2S)-2-[[(1R,2S,6R,7S)-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carbonyl]amino]pentanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[(1R,2S,6R,7S)-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carbonyl]amino]pentanoate?
The IUPAC name of propan-2-yl (2S)-2-[[(1R,2S,6R,7S)-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carbonyl]amino]pentanoate (CID 101062295) is propan-2-yl (2S)-2-[[(1R,2S,6R,7S)-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carbonyl]amino]pentanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[(1R,2S,6R,7S)-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carbonyl]amino]pentanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[(1R,2S,6R,7S)-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carbonyl]amino]pentanoate is CCC[C@H](NC(=O)C1=C(c2ccccc2)C(=O)[C@@H]2[C@H]3CC[C@H](C3)[C@H]12)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2S)-2-[[(1R,2S,6R,7S)-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carbonyl]amino]pentanoate?
The InChIKey is CLMAUQYAGALDAX-QFCZJPRCSA-N. The full InChI is InChI=1S/C25H31NO4/c1-4-8-18(25(29)30-14(2)3)26-24(28)22-19-16-11-12-17(13-16)21(19)23(27)20(22)15-9-6-5-7-10-15/h5-7,9-10,14,16-19,21H,4,8,11-13H2,1-3H3,(H,26,28)/t16-,17+,18+,19+,21-/m1/s1.
What are the key properties of propan-2-yl (2S)-2-[[(1R,2S,6R,7S)-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carbonyl]amino]pentanoate?
propan-2-yl (2S)-2-[[(1R,2S,6R,7S)-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carbonyl]amino]pentanoate has a molecular weight of 409.53 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[(1R,2S,6R,7S)-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carbonyl]amino]pentanoate is sourced from PubChem (CID 101062295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).