(2S)-2-[[4-[2-[4-(cyclobutanecarbonylamino)phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid

C25H25N3O4 — CID 129159208

IUPAC(2S)-2-[[4-[2-[4-(cyclobutanecarbonylamino)phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid
SMILESO=C(Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)O)cc2)cc1)C1CCC1
InChIInChI=1S/C25H25N3O4/c29-23(19-3-1-4-19)26-20-12-8-17(9-13-20)6-7-18-10-14-21(15-11-18)27-24(30)22-5-2-16-28(22)25(31)32/h8-15,19,22H,1-5,16H2,(H,26,29)(H,27,30)(H,31,32)/t22-/m0/s1
InChIKeyJCNWRPYRJUJOGA-QFIPXVFZSA-N
MW431.49 g/mol
LogP3.91
Rot. Bonds4

About (2S)-2-[[4-[2-[4-(cyclobutanecarbonylamino)phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid

(2S)-2-[[4-[2-[4-(cyclobutanecarbonylamino)phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid (PubChem CID 129159208) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is (2S)-2-[[4-[2-[4-(cyclobutanecarbonylamino)phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[2-[4-(cyclobutanecarbonylamino)phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid
PubChem CID129159208
Molecular FormulaC25H25N3O4
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC Name(2S)-2-[[4-[2-[4-(cyclobutanecarbonylamino)phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid
SMILESO=C(Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)O)cc2)cc1)C1CCC1
InChIInChI=1S/C25H25N3O4/c29-23(19-3-1-4-19)26-20-12-8-17(9-13-20)6-7-18-10-14-21(15-11-18)27-24(30)22-5-2-16-28(22)25(31)32/h8-15,19,22H,1-5,16H2,(H,26,29)(H,27,30)(H,31,32)/t22-/m0/s1
InChIKeyJCNWRPYRJUJOGA-QFIPXVFZSA-N
XLogP3.91
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[4-[2-[4-[[(2R)-oxolane-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 129159161
(2S)-2-(phenylcarbamoyl)pyrrolidine-1-carboxylic acid
CID 69195937
tert-butyl (2R)-2-[[4-(2-phenylethynyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 143190861
(2S)-2-[[4-(1,3-dithiolan-2-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 174166269
(2S)-2-[[4-[5-[4-[[(2S)-1-carboxypyrrolidine-2-carbonyl]amino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 70941882
N-(4-anilinophenyl)-1-(cyclopentanecarbonyl)pyrrolidine-2-carboxamide
CID 166197699
2-[[7-[(1-carboxypyrrolidine-2-carbonyl)amino]-9-oxofluoren-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 118691660
tert-butyl (2S)-2-[(4-cyanophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 11922845
tert-butyl 2-[(4-cyanophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 68805308
(2S)-N-[4-[2-[4-[(2-cyclopropylacetyl)amino]phenyl]ethynyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 129159143
2-[[4-(2-methylsulfanylphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 22181596
(2S)-N-[4-[2-[4-[[(2S)-1-[(2R)-2-(methylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]-1-[(2R)-2-phenylbutanoyl]pyrrolidine-2-carboxamide
CID 158155013

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[2-[4-(cyclobutanecarbonylamino)phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[[4-[2-[4-(cyclobutanecarbonylamino)phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid (CID 129159208) is (2S)-2-[[4-[2-[4-(cyclobutanecarbonylamino)phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[[4-[2-[4-(cyclobutanecarbonylamino)phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[[4-[2-[4-(cyclobutanecarbonylamino)phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid is O=C(Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)O)cc2)cc1)C1CCC1.
What is the InChIKey of (2S)-2-[[4-[2-[4-(cyclobutanecarbonylamino)phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid?
The InChIKey is JCNWRPYRJUJOGA-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H25N3O4/c29-23(19-3-1-4-19)26-20-12-8-17(9-13-20)6-7-18-10-14-21(15-11-18)27-24(30)22-5-2-16-28(22)25(31)32/h8-15,19,22H,1-5,16H2,(H,26,29)(H,27,30)(H,31,32)/t22-/m0/s1.
What are the key properties of (2S)-2-[[4-[2-[4-(cyclobutanecarbonylamino)phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid?
(2S)-2-[[4-[2-[4-(cyclobutanecarbonylamino)phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid has a molecular weight of 431.49 g/mol, XLogP of 3.91, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[2-[4-(cyclobutanecarbonylamino)phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 129159208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).