trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-methylpyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

C23H37N3O6 — CID 70229204

IUPACtrans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-methylpyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](C)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)O
InChIInChI=1S/C23H37N3O6/c1-9-14-11-23(14,19(29)30)25-17(27)15-10-13(2)12-26(15)18(28)16(21(3,4)5)24-20(31)32-22(6,7)8/h9,13-16H,1,10-12H2,2-8H3,(H,24,31)(H,25,27)(H,29,30)/t13-,14-,15+,16-,23-/m1/s1
InChIKeyQWENGLCDSXSCPI-CNALLMJASA-N
MW451.56 g/mol
LogP2.31
Rot. Bonds6

About trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-methylpyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-methylpyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (PubChem CID 70229204) has the molecular formula C23H37N3O6 and a molecular weight of 451.56 g/mol. Its IUPAC name is trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-methylpyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-methylpyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
PubChem CID70229204
Molecular FormulaC23H37N3O6
Molecular Weight451.56 g/mol
Exact Mass451.27
IUPAC Nametrans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-methylpyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](C)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)O
InChIInChI=1S/C23H37N3O6/c1-9-14-11-23(14,19(29)30)25-17(27)15-10-13(2)12-26(15)18(28)16(21(3,4)5)24-20(31)32-22(6,7)8/h9,13-16H,1,10-12H2,2-8H3,(H,24,31)(H,25,27)(H,29,30)/t13-,14-,15+,16-,23-/m1/s1
InChIKeyQWENGLCDSXSCPI-CNALLMJASA-N
XLogP2.31
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 123511979
1-[[4-(benzotriazol-2-yl)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 11410296
trans-(1R,2S)-1-[[(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 163645238
cis-(1S,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 24969387
cis-(1S,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(2-phenylphenyl)methoxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 24969118
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[2-ethenyl-1-(methylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 129082557
1-[[1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[[3-(trifluoromethyl)phenyl]carbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 23571450
trans-(1R,2S)-1-[[(4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-quinolin-4-yloxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 508170
1-[[4-[5-(3-bromophenyl)tetrazol-2-yl]-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 24809567
1-[[1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[5-(4-ethoxyphenyl)tetrazol-2-yl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 24809679
1-[[4-[5-(2-bromo-4-pyridinyl)tetrazol-2-yl]-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 24809600
(2R)-1-[[(2S,4R)-4-[7-(dimethylamino)quinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 500702

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-methylpyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-methylpyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (CID 70229204) is trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-methylpyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-methylpyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-methylpyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](C)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)O.
What is the InChIKey of trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-methylpyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?
The InChIKey is QWENGLCDSXSCPI-CNALLMJASA-N. The full InChI is InChI=1S/C23H37N3O6/c1-9-14-11-23(14,19(29)30)25-17(27)15-10-13(2)12-26(15)18(28)16(21(3,4)5)24-20(31)32-22(6,7)8/h9,13-16H,1,10-12H2,2-8H3,(H,24,31)(H,25,27)(H,29,30)/t13-,14-,15+,16-,23-/m1/s1.
What are the key properties of trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-methylpyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?
trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-methylpyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid has a molecular weight of 451.56 g/mol, XLogP of 2.31, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-methylpyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 70229204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).