methyl (2S)-2-[[(1S,2R,3S,4R)-3-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-4-methylpentanoate

C23H36N2O6 — CID 100916146

IUPACmethyl (2S)-2-[[(1S,2R,3S,4R)-3-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1[C@H](C(=O)N[C@@H](CC(C)C)C(=O)OC)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C23H36N2O6/c1-12(2)9-16(22(28)30-5)24-20(26)18-14-7-8-15(11-14)19(18)21(27)25-17(10-13(3)4)23(29)31-6/h7-8,12-19H,9-11H2,1-6H3,(H,24,26)(H,25,27)/t14-,15+,16-,17-,18-,19+/m0/s1
InChIKeyLVWRGKGNEVUEHB-CABLIKTCSA-N
MW436.55 g/mol
LogP1.83
Rot. Bonds10

About methyl (2S)-2-[[(1S,2R,3S,4R)-3-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-4-methylpentanoate

methyl (2S)-2-[[(1S,2R,3S,4R)-3-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-4-methylpentanoate (PubChem CID 100916146) has the molecular formula C23H36N2O6 and a molecular weight of 436.55 g/mol. Its IUPAC name is methyl (2S)-2-[[(1S,2R,3S,4R)-3-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(1S,2R,3S,4R)-3-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-4-methylpentanoate
PubChem CID100916146
Molecular FormulaC23H36N2O6
Molecular Weight436.55 g/mol
Exact Mass436.26
IUPAC Namemethyl (2S)-2-[[(1S,2R,3S,4R)-3-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1[C@H](C(=O)N[C@@H](CC(C)C)C(=O)OC)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C23H36N2O6/c1-12(2)9-16(22(28)30-5)24-20(26)18-14-7-8-15(11-14)19(18)21(27)25-17(10-13(3)4)23(29)31-6/h7-8,12-19H,9-11H2,1-6H3,(H,24,26)(H,25,27)/t14-,15+,16-,17-,18-,19+/m0/s1
InChIKeyLVWRGKGNEVUEHB-CABLIKTCSA-N
XLogP1.83
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[(1S,2R,3S,4R)-3-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-4-methylpentanoate with MolForge

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Related Compounds

methyl 4-methyl-2-[(2-methylcyclopropanecarbonyl)amino]pentanoate
CID 43404380
methyl (2S)-2-[[(3S,4S)-4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-3-carbonyl]amino]-4-methylpentanoate
CID 135210896
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(1S,2R,3S,4R)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
CID 100916154
methyl 4-methyl-2-[(4-methylcyclohexanecarbonyl)amino]pentanoate
CID 79005645
(2R,5S)-5-[(1-methoxy-4-methyl-1-oxopentan-2-yl)carbamoyl]oxolane-2-carboxylic acid
CID 102944697
methyl 4-methyl-2-[[(2R)-oxolane-2-carbonyl]amino]pentanoate
CID 103849887
methyl (2S)-4-methyl-2-[[(2R)-oxolane-2-carbonyl]amino]pentanoate
CID 51681554
methyl (2R)-4-methyl-2-[[(2R)-oxolane-2-carbonyl]amino]pentanoate
CID 51681555
methyl 2-[[2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(1S,2S,3S,4R)-3-[[(2S)-1-[[(2S)-3-hydroxy-1-[[1-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoate
CID 10819697
methyl 4-methyl-2-[(2-phenylcyclopropanecarbonyl)amino]pentanoate
CID 78971251
methyl 4-methyl-2-(oxane-2-carbonylamino)pentanoate
CID 55048092
methyl (2S)-2-(methoxycarbonylamino)-4-methylpentanoate
CID 14036587

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(1S,2R,3S,4R)-3-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[(1S,2R,3S,4R)-3-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-4-methylpentanoate (CID 100916146) is methyl (2S)-2-[[(1S,2R,3S,4R)-3-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[(1S,2R,3S,4R)-3-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[(1S,2R,3S,4R)-3-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1[C@H](C(=O)N[C@@H](CC(C)C)C(=O)OC)[C@@H]2C=C[C@H]1C2.
What is the InChIKey of methyl (2S)-2-[[(1S,2R,3S,4R)-3-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-4-methylpentanoate?
The InChIKey is LVWRGKGNEVUEHB-CABLIKTCSA-N. The full InChI is InChI=1S/C23H36N2O6/c1-12(2)9-16(22(28)30-5)24-20(26)18-14-7-8-15(11-14)19(18)21(27)25-17(10-13(3)4)23(29)31-6/h7-8,12-19H,9-11H2,1-6H3,(H,24,26)(H,25,27)/t14-,15+,16-,17-,18-,19+/m0/s1.
What are the key properties of methyl (2S)-2-[[(1S,2R,3S,4R)-3-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[(1S,2R,3S,4R)-3-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-4-methylpentanoate has a molecular weight of 436.55 g/mol, XLogP of 1.83, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(1S,2R,3S,4R)-3-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-4-methylpentanoate is sourced from PubChem (CID 100916146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).