3-ethenyl-1-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]cyclopent-3-ene-1-carboxylic acid

C23H35N3O6 — CID 70291884

IUPAC3-ethenyl-1-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]cyclopent-3-ene-1-carboxylic acid
SMILESC=CC1=CCC(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)(C(=O)O)C1
InChIInChI=1S/C23H35N3O6/c1-7-15-10-11-23(13-15,20(29)30)25-18(27)16-9-8-12-26(16)19(28)17(14(2)3)24-21(31)32-22(4,5)6/h7,10,14,16-17H,1,8-9,11-13H2,2-6H3,(H,24,31)(H,25,27)(H,29,30)/t16-,17-,23?/m0/s1
InChIKeyKCVRFBXOHHMPDM-UYHNVOLQSA-N
MW449.55 g/mol
LogP2.37
Rot. Bonds7

About 3-ethenyl-1-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]cyclopent-3-ene-1-carboxylic acid

3-ethenyl-1-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]cyclopent-3-ene-1-carboxylic acid (PubChem CID 70291884) has the molecular formula C23H35N3O6 and a molecular weight of 449.55 g/mol. Its IUPAC name is 3-ethenyl-1-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]cyclopent-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name3-ethenyl-1-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]cyclopent-3-ene-1-carboxylic acid
PubChem CID70291884
Molecular FormulaC23H35N3O6
Molecular Weight449.55 g/mol
Exact Mass449.25
IUPAC Name3-ethenyl-1-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]cyclopent-3-ene-1-carboxylic acid
SMILESC=CC1=CCC(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)(C(=O)O)C1
InChIInChI=1S/C23H35N3O6/c1-7-15-10-11-23(13-15,20(29)30)25-18(27)16-9-8-12-26(16)19(28)17(14(2)3)24-21(31)32-22(4,5)6/h7,10,14,16-17H,1,8-9,11-13H2,2-6H3,(H,24,31)(H,25,27)(H,29,30)/t16-,17-,23?/m0/s1
InChIKeyKCVRFBXOHHMPDM-UYHNVOLQSA-N
XLogP2.37
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-ethenyl-1-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]cyclopent-3-ene-1-carboxylic acid with MolForge

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Related Compounds

tert-butyl N-[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 7031930
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
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)-1-[(2S)-2-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 101499667
methyl 2-hydroxy-3-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoate
CID 70062022
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohex-2-en-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 10436464
(2S)-1-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 132993186
tert-butyl N-[1-[2-[[1-bis(4-methoxyphenoxy)phosphoryl-2-methylpropyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 72678979
(2S)-1-[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid
CID 175146052
tert-butyl N-[1-[2-[[1-[4-(3-fluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 170955918
tert-butyl N-[(2S)-1-[(2S)-2-(1-hydroxy-2-phenoxyethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 139613457
(2S)-3-methyl-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid
CID 11758831

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-1-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]cyclopent-3-ene-1-carboxylic acid?
The IUPAC name of 3-ethenyl-1-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]cyclopent-3-ene-1-carboxylic acid (CID 70291884) is 3-ethenyl-1-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]cyclopent-3-ene-1-carboxylic acid.
What is the SMILES notation for 3-ethenyl-1-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]cyclopent-3-ene-1-carboxylic acid?
The canonical SMILES for 3-ethenyl-1-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]cyclopent-3-ene-1-carboxylic acid is C=CC1=CCC(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)(C(=O)O)C1.
What is the InChIKey of 3-ethenyl-1-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]cyclopent-3-ene-1-carboxylic acid?
The InChIKey is KCVRFBXOHHMPDM-UYHNVOLQSA-N. The full InChI is InChI=1S/C23H35N3O6/c1-7-15-10-11-23(13-15,20(29)30)25-18(27)16-9-8-12-26(16)19(28)17(14(2)3)24-21(31)32-22(4,5)6/h7,10,14,16-17H,1,8-9,11-13H2,2-6H3,(H,24,31)(H,25,27)(H,29,30)/t16-,17-,23?/m0/s1.
What are the key properties of 3-ethenyl-1-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]cyclopent-3-ene-1-carboxylic acid?
3-ethenyl-1-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]cyclopent-3-ene-1-carboxylic acid has a molecular weight of 449.55 g/mol, XLogP of 2.37, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-1-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]cyclopent-3-ene-1-carboxylic acid is sourced from PubChem (CID 70291884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).