2-methylpropyl 4-[[(2S)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoyl]amino]benzoate

C29H32N2O5 — CID 98256426

IUPAC2-methylpropyl 4-[[(2S)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoyl]amino]benzoate
SMILESCC(C)COC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1
InChIInChI=1S/C29H32N2O5/c1-17(2)16-36-29(35)19-10-12-22(13-11-19)30-26(32)23(14-18-6-4-3-5-7-18)31-27(33)24-20-8-9-21(15-20)25(24)28(31)34/h3-7,10-13,17,20-21,23-25H,8-9,14-16H2,1-2H3,(H,30,32)/t20-,21-,23-,24-,25-/m0/s1
InChIKeyNQCXSVMYRLXMGK-OWUXGNKUSA-N
MW488.58 g/mol
LogP4.08
Rot. Bonds8

About 2-methylpropyl 4-[[(2S)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoyl]amino]benzoate

2-methylpropyl 4-[[(2S)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoyl]amino]benzoate (PubChem CID 98256426) has the molecular formula C29H32N2O5 and a molecular weight of 488.58 g/mol. Its IUPAC name is 2-methylpropyl 4-[[(2S)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoyl]amino]benzoate.

Molecular Properties

Compound Name2-methylpropyl 4-[[(2S)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoyl]amino]benzoate
PubChem CID98256426
Molecular FormulaC29H32N2O5
Molecular Weight488.58 g/mol
Exact Mass488.23
IUPAC Name2-methylpropyl 4-[[(2S)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoyl]amino]benzoate
SMILESCC(C)COC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1
InChIInChI=1S/C29H32N2O5/c1-17(2)16-36-29(35)19-10-12-22(13-11-19)30-26(32)23(14-18-6-4-3-5-7-18)31-27(33)24-20-8-9-21(15-20)25(24)28(31)34/h3-7,10-13,17,20-21,23-25H,8-9,14-16H2,1-2H3,(H,30,32)/t20-,21-,23-,24-,25-/m0/s1
InChIKeyNQCXSVMYRLXMGK-OWUXGNKUSA-N
XLogP4.08
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-methylpropyl 4-[[(2S)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoyl]amino]benzoate with MolForge

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Related Compounds

propan-2-yl 4-[[(2R)-2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoyl]amino]benzoate
CID 98267749
propan-2-yl 4-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoyl]amino]benzoate
CID 2981019
(2R)-2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-methoxyphenyl)-3-phenylpropanamide
CID 11893488
(2S)-2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-methoxyphenyl)-3-phenylpropanamide
CID 124718578
(2R)-2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-ethoxyphenyl)-3-phenylpropanamide
CID 98214360
methyl 4-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenylpropanoyl]amino]benzoate
CID 3749616
methyl 4-[[(2S)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanoyl]amino]benzoate
CID 124764048
(2S)-N-(3,4-dimethylphenyl)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanamide
CID 11897938
butyl 4-[[(2S)-2-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoyl]amino]benzoate
CID 124724532
(2R)-N-(4-acetylphenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide
CID 98279841
(2S)-N-benzyl-2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanamide
CID 124536693
N-(2-chlorophenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanamide
CID 2925821

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[[(2S)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoyl]amino]benzoate?
The IUPAC name of 2-methylpropyl 4-[[(2S)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoyl]amino]benzoate (CID 98256426) is 2-methylpropyl 4-[[(2S)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoyl]amino]benzoate.
What is the SMILES notation for 2-methylpropyl 4-[[(2S)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoyl]amino]benzoate?
The canonical SMILES for 2-methylpropyl 4-[[(2S)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoyl]amino]benzoate is CC(C)COC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1.
What is the InChIKey of 2-methylpropyl 4-[[(2S)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoyl]amino]benzoate?
The InChIKey is NQCXSVMYRLXMGK-OWUXGNKUSA-N. The full InChI is InChI=1S/C29H32N2O5/c1-17(2)16-36-29(35)19-10-12-22(13-11-19)30-26(32)23(14-18-6-4-3-5-7-18)31-27(33)24-20-8-9-21(15-20)25(24)28(31)34/h3-7,10-13,17,20-21,23-25H,8-9,14-16H2,1-2H3,(H,30,32)/t20-,21-,23-,24-,25-/m0/s1.
What are the key properties of 2-methylpropyl 4-[[(2S)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoyl]amino]benzoate?
2-methylpropyl 4-[[(2S)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoyl]amino]benzoate has a molecular weight of 488.58 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[[(2S)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoyl]amino]benzoate is sourced from PubChem (CID 98256426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).