methyl 3-(cyclopropylmethyl)-5-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanoate

C24H39NO5 — CID 58262705

IUPACmethyl 3-(cyclopropylmethyl)-5-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanoate
SMILESCOC(=O)C(O)C(CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](C)C(C)(C)C)C2(C)C)CC1CC1
InChIInChI=1S/C24H39NO5/c1-13(23(2,3)4)21(28)25-12-16-18(24(16,5)6)19(25)17(26)11-15(10-14-8-9-14)20(27)22(29)30-7/h13-16,18-20,27H,8-12H2,1-7H3/t13-,15?,16+,18+,19-,20?/m1/s1
InChIKeyBBINOGZKFSVZFS-SDQDOVQKSA-N
MW421.58 g/mol
LogP3.06
Rot. Bonds8

About methyl 3-(cyclopropylmethyl)-5-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanoate

methyl 3-(cyclopropylmethyl)-5-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanoate (PubChem CID 58262705) has the molecular formula C24H39NO5 and a molecular weight of 421.58 g/mol. Its IUPAC name is methyl 3-(cyclopropylmethyl)-5-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 3-(cyclopropylmethyl)-5-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanoate
PubChem CID58262705
Molecular FormulaC24H39NO5
Molecular Weight421.58 g/mol
Exact Mass421.28
IUPAC Namemethyl 3-(cyclopropylmethyl)-5-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanoate
SMILESCOC(=O)C(O)C(CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](C)C(C)(C)C)C2(C)C)CC1CC1
InChIInChI=1S/C24H39NO5/c1-13(23(2,3)4)21(28)25-12-16-18(24(16,5)6)19(25)17(26)11-15(10-14-8-9-14)20(27)22(29)30-7/h13-16,18-20,27H,8-12H2,1-7H3/t13-,15?,16+,18+,19-,20?/m1/s1
InChIKeyBBINOGZKFSVZFS-SDQDOVQKSA-N
XLogP3.06
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.58
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-(cyclopropylmethyl)-5-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(cyclopropylmethyl)-5-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanoate?
The IUPAC name of methyl 3-(cyclopropylmethyl)-5-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanoate (CID 58262705) is methyl 3-(cyclopropylmethyl)-5-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanoate.
What is the SMILES notation for methyl 3-(cyclopropylmethyl)-5-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanoate?
The canonical SMILES for methyl 3-(cyclopropylmethyl)-5-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanoate is COC(=O)C(O)C(CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](C)C(C)(C)C)C2(C)C)CC1CC1.
What is the InChIKey of methyl 3-(cyclopropylmethyl)-5-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanoate?
The InChIKey is BBINOGZKFSVZFS-SDQDOVQKSA-N. The full InChI is InChI=1S/C24H39NO5/c1-13(23(2,3)4)21(28)25-12-16-18(24(16,5)6)19(25)17(26)11-15(10-14-8-9-14)20(27)22(29)30-7/h13-16,18-20,27H,8-12H2,1-7H3/t13-,15?,16+,18+,19-,20?/m1/s1.
What are the key properties of methyl 3-(cyclopropylmethyl)-5-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanoate?
methyl 3-(cyclopropylmethyl)-5-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanoate has a molecular weight of 421.58 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(cyclopropylmethyl)-5-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanoate is sourced from PubChem (CID 58262705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).