trans-(1R,2S)-1-[[4-(3-methoxyprop-1-ynyl)phenyl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid

C26H28N2O6S — CID 25263199

IUPACtrans-(1R,2S)-1-[[4-(3-methoxyprop-1-ynyl)phenyl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid
SMILESCOCC#Cc1ccc(S(=O)(=O)N(CCN2CCCC2=O)[C@]2(C(=O)O)C[C@H]2c2ccccc2)cc1
InChIInChI=1S/C26H28N2O6S/c1-34-18-6-7-20-11-13-22(14-12-20)35(32,33)28(17-16-27-15-5-10-24(27)29)26(25(30)31)19-23(26)21-8-3-2-4-9-21/h2-4,8-9,11-14,23H,5,10,15-19H2,1H3,(H,30,31)/t23-,26+/m0/s1
InChIKeyNRCXPEBYCQHNCK-JYFHCDHNSA-N
MW496.59 g/mol
LogP2.31
Rot. Bonds9

About trans-(1R,2S)-1-[[4-(3-methoxyprop-1-ynyl)phenyl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid

trans-(1R,2S)-1-[[4-(3-methoxyprop-1-ynyl)phenyl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid (PubChem CID 25263199) has the molecular formula C26H28N2O6S and a molecular weight of 496.59 g/mol. Its IUPAC name is trans-(1R,2S)-1-[[4-(3-methoxyprop-1-ynyl)phenyl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2S)-1-[[4-(3-methoxyprop-1-ynyl)phenyl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid
PubChem CID25263199
Molecular FormulaC26H28N2O6S
Molecular Weight496.59 g/mol
Exact Mass496.17
IUPAC Nametrans-(1R,2S)-1-[[4-(3-methoxyprop-1-ynyl)phenyl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid
SMILESCOCC#Cc1ccc(S(=O)(=O)N(CCN2CCCC2=O)[C@]2(C(=O)O)C[C@H]2c2ccccc2)cc1
InChIInChI=1S/C26H28N2O6S/c1-34-18-6-7-20-11-13-22(14-12-20)35(32,33)28(17-16-27-15-5-10-24(27)29)26(25(30)31)19-23(26)21-8-3-2-4-9-21/h2-4,8-9,11-14,23H,5,10,15-19H2,1H3,(H,30,31)/t23-,26+/m0/s1
InChIKeyNRCXPEBYCQHNCK-JYFHCDHNSA-N
XLogP2.31
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-1-[[4-(3-methoxyprop-1-ynyl)phenyl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2S)-1-[[4-(3-methoxyprop-1-ynyl)phenyl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid (CID 25263199) is trans-(1R,2S)-1-[[4-(3-methoxyprop-1-ynyl)phenyl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2S)-1-[[4-(3-methoxyprop-1-ynyl)phenyl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2S)-1-[[4-(3-methoxyprop-1-ynyl)phenyl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid is COCC#Cc1ccc(S(=O)(=O)N(CCN2CCCC2=O)[C@]2(C(=O)O)C[C@H]2c2ccccc2)cc1.
What is the InChIKey of trans-(1R,2S)-1-[[4-(3-methoxyprop-1-ynyl)phenyl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid?
The InChIKey is NRCXPEBYCQHNCK-JYFHCDHNSA-N. The full InChI is InChI=1S/C26H28N2O6S/c1-34-18-6-7-20-11-13-22(14-12-20)35(32,33)28(17-16-27-15-5-10-24(27)29)26(25(30)31)19-23(26)21-8-3-2-4-9-21/h2-4,8-9,11-14,23H,5,10,15-19H2,1H3,(H,30,31)/t23-,26+/m0/s1.
What are the key properties of trans-(1R,2S)-1-[[4-(3-methoxyprop-1-ynyl)phenyl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid?
trans-(1R,2S)-1-[[4-(3-methoxyprop-1-ynyl)phenyl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid has a molecular weight of 496.59 g/mol, XLogP of 2.31, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-1-[[4-(3-methoxyprop-1-ynyl)phenyl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 25263199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).