(2S)-2-[[4-[2-[4-[[(2R)-oxolane-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid

C25H25N3O5 — CID 129159161

IUPAC(2S)-2-[[4-[2-[4-[[(2R)-oxolane-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid
SMILESO=C(Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)O)cc2)cc1)[C@H]1CCCO1
InChIInChI=1S/C25H25N3O5/c29-23(21-3-1-15-28(21)25(31)32)26-19-11-7-17(8-12-19)5-6-18-9-13-20(14-10-18)27-24(30)22-4-2-16-33-22/h7-14,21-22H,1-4,15-16H2,(H,26,29)(H,27,30)(H,31,32)/t21-,22+/m0/s1
InChIKeyGINBEXFEXRPKTR-FCHUYYIVSA-N
MW447.49 g/mol
LogP3.28
Rot. Bonds4

About (2S)-2-[[4-[2-[4-[[(2R)-oxolane-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid

(2S)-2-[[4-[2-[4-[[(2R)-oxolane-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid (PubChem CID 129159161) has the molecular formula C25H25N3O5 and a molecular weight of 447.49 g/mol. Its IUPAC name is (2S)-2-[[4-[2-[4-[[(2R)-oxolane-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[2-[4-[[(2R)-oxolane-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid
PubChem CID129159161
Molecular FormulaC25H25N3O5
Molecular Weight447.49 g/mol
Exact Mass447.18
IUPAC Name(2S)-2-[[4-[2-[4-[[(2R)-oxolane-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid
SMILESO=C(Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)O)cc2)cc1)[C@H]1CCCO1
InChIInChI=1S/C25H25N3O5/c29-23(21-3-1-15-28(21)25(31)32)26-19-11-7-17(8-12-19)5-6-18-9-13-20(14-10-18)27-24(30)22-4-2-16-33-22/h7-14,21-22H,1-4,15-16H2,(H,26,29)(H,27,30)(H,31,32)/t21-,22+/m0/s1
InChIKeyGINBEXFEXRPKTR-FCHUYYIVSA-N
XLogP3.28
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[4-[2-[4-(cyclobutanecarbonylamino)phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 129159208
(2S)-2-(phenylcarbamoyl)pyrrolidine-1-carboxylic acid
CID 69195937
N-phenyloxolane-2-carboxamide
CID 3453643
(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
tert-butyl (2R)-2-[[4-(2-phenylethynyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 143190861
N-(4-anilinophenyl)oxolane-2-carboxamide
CID 4690010
N-[4-(azepan-1-yl)phenyl]oxolane-2-carboxamide
CID 51197534
(2R)-N-(4-morpholin-4-ylphenyl)oxolane-2-carboxamide
CID 2476290
(2S)-2-[[4-(1,3-dithiolan-2-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 174166269
N-(4-benzoylphenyl)oxolane-2-carboxamide
CID 11839657
(2S)-1-(oxolane-2-carbonyl)-N-[4-[2-[4-[[(2S)-1-(oxolane-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
CID 67313325
2-[[7-[(1-carboxypyrrolidine-2-carbonyl)amino]-9-oxofluoren-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 118691660

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[2-[4-[[(2R)-oxolane-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[[4-[2-[4-[[(2R)-oxolane-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid (CID 129159161) is (2S)-2-[[4-[2-[4-[[(2R)-oxolane-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[[4-[2-[4-[[(2R)-oxolane-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[[4-[2-[4-[[(2R)-oxolane-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid is O=C(Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)O)cc2)cc1)[C@H]1CCCO1.
What is the InChIKey of (2S)-2-[[4-[2-[4-[[(2R)-oxolane-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid?
The InChIKey is GINBEXFEXRPKTR-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H25N3O5/c29-23(21-3-1-15-28(21)25(31)32)26-19-11-7-17(8-12-19)5-6-18-9-13-20(14-10-18)27-24(30)22-4-2-16-33-22/h7-14,21-22H,1-4,15-16H2,(H,26,29)(H,27,30)(H,31,32)/t21-,22+/m0/s1.
What are the key properties of (2S)-2-[[4-[2-[4-[[(2R)-oxolane-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid?
(2S)-2-[[4-[2-[4-[[(2R)-oxolane-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid has a molecular weight of 447.49 g/mol, XLogP of 3.28, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[2-[4-[[(2R)-oxolane-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 129159161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).