(2R)-3-methyl-2-[[(2S)-1-[(E,5S)-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]butanoic acid

C24H41N3O6 — CID 167036739

IUPAC(2R)-3-methyl-2-[[(2S)-1-[(E,5S)-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]butanoic acid
SMILESCC(C)C[C@@H](/C=C/CC(=O)N1CCC[C@H]1C(=O)N[C@@H](C(=O)O)C(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H41N3O6/c1-15(2)14-17(25-23(32)33-24(5,6)7)10-8-12-19(28)27-13-9-11-18(27)21(29)26-20(16(3)4)22(30)31/h8,10,15-18,20H,9,11-14H2,1-7H3,(H,25,32)(H,26,29)(H,30,31)/b10-8+/t17-,18+,20-/m1/s1
InChIKeyRTBNEAOHOHUXDW-LHYXCMCBSA-N
MW467.61 g/mol
LogP3.09
Rot. Bonds10

About (2R)-3-methyl-2-[[(2S)-1-[(E,5S)-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]butanoic acid

(2R)-3-methyl-2-[[(2S)-1-[(E,5S)-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]butanoic acid (PubChem CID 167036739) has the molecular formula C24H41N3O6 and a molecular weight of 467.61 g/mol. Its IUPAC name is (2R)-3-methyl-2-[[(2S)-1-[(E,5S)-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[[(2S)-1-[(E,5S)-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]butanoic acid
PubChem CID167036739
Molecular FormulaC24H41N3O6
Molecular Weight467.61 g/mol
Exact Mass467.30
IUPAC Name(2R)-3-methyl-2-[[(2S)-1-[(E,5S)-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]butanoic acid
SMILESCC(C)C[C@@H](/C=C/CC(=O)N1CCC[C@H]1C(=O)N[C@@H](C(=O)O)C(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H41N3O6/c1-15(2)14-17(25-23(32)33-24(5,6)7)10-8-12-19(28)27-13-9-11-18(27)21(29)26-20(16(3)4)22(30)31/h8,10,15-18,20H,9,11-14H2,1-7H3,(H,25,32)(H,26,29)(H,30,31)/b10-8+/t17-,18+,20-/m1/s1
InChIKeyRTBNEAOHOHUXDW-LHYXCMCBSA-N
XLogP3.09
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-3-methyl-2-[[(2S)-1-[(E,5S)-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]butanoic acid with MolForge

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Related Compounds

(2S)-3-methyl-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid
CID 11758831
7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid
CID 73453573
methyl (2S)-1-[(Z,5R)-4-fluoro-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hept-3-enoyl]pyrrolidine-2-carboxylate
CID 42640658
2-[[1-[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 18490537
tert-butyl N-[(2R)-1-[(2S)-2-[[(2R,3R)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 7289321
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 73355884
(E,2R,5S)-2,7-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid
CID 15928568
tert-butyl N-[(2R)-1-[[(2S)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 7216765
tert-butyl (2S)-2-[[(1S)-1-(dimethylcarbamoylamino)-3-methylbutyl]carbamoyl]pyrrolidine-1-carboxylate
CID 135802796
2-[[1-[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 18300234
2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18490438
2-[[(2S)-4-methyl-2-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetic acid
CID 7154484

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[[(2S)-1-[(E,5S)-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[[(2S)-1-[(E,5S)-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]butanoic acid (CID 167036739) is (2R)-3-methyl-2-[[(2S)-1-[(E,5S)-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[[(2S)-1-[(E,5S)-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[[(2S)-1-[(E,5S)-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]butanoic acid is CC(C)C[C@@H](/C=C/CC(=O)N1CCC[C@H]1C(=O)N[C@@H](C(=O)O)C(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of (2R)-3-methyl-2-[[(2S)-1-[(E,5S)-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]butanoic acid?
The InChIKey is RTBNEAOHOHUXDW-LHYXCMCBSA-N. The full InChI is InChI=1S/C24H41N3O6/c1-15(2)14-17(25-23(32)33-24(5,6)7)10-8-12-19(28)27-13-9-11-18(27)21(29)26-20(16(3)4)22(30)31/h8,10,15-18,20H,9,11-14H2,1-7H3,(H,25,32)(H,26,29)(H,30,31)/b10-8+/t17-,18+,20-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[[(2S)-1-[(E,5S)-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]butanoic acid?
(2R)-3-methyl-2-[[(2S)-1-[(E,5S)-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]butanoic acid has a molecular weight of 467.61 g/mol, XLogP of 3.09, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[[(2S)-1-[(E,5S)-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 167036739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).