(2S,4R)-N-[[4-(cyclopenten-1-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide

C30H35N3O4 — CID 122528989

IUPAC(2S,4R)-N-[[4-(cyclopenten-1-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(C2=CCCC2)cc1)N1Cc2ccccc2C1=O
InChIInChI=1S/C30H35N3O4/c1-19(2)27(33-17-23-9-5-6-10-25(23)29(33)36)30(37)32-18-24(34)15-26(32)28(35)31-16-20-11-13-22(14-12-20)21-7-3-4-8-21/h5-7,9-14,19,24,26-27,34H,3-4,8,15-18H2,1-2H3,(H,31,35)/t24-,26+,27+/m1/s1
InChIKeyZTDMSABBFAEYOW-STXQHDJLSA-N
MW501.63 g/mol
LogP3.51
Rot. Bonds7

About (2S,4R)-N-[[4-(cyclopenten-1-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[[4-(cyclopenten-1-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 122528989) has the molecular formula C30H35N3O4 and a molecular weight of 501.63 g/mol. Its IUPAC name is (2S,4R)-N-[[4-(cyclopenten-1-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[[4-(cyclopenten-1-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
PubChem CID122528989
Molecular FormulaC30H35N3O4
Molecular Weight501.63 g/mol
Exact Mass501.26
IUPAC Name(2S,4R)-N-[[4-(cyclopenten-1-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(C2=CCCC2)cc1)N1Cc2ccccc2C1=O
InChIInChI=1S/C30H35N3O4/c1-19(2)27(33-17-23-9-5-6-10-25(23)29(33)36)30(37)32-18-24(34)15-26(32)28(35)31-16-20-11-13-22(14-12-20)21-7-3-4-8-21/h5-7,9-14,19,24,26-27,34H,3-4,8,15-18H2,1-2H3,(H,31,35)/t24-,26+,27+/m1/s1
InChIKeyZTDMSABBFAEYOW-STXQHDJLSA-N
XLogP3.51
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.63
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,4R)-N-[[4-(cyclopenten-1-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[[4-(cyclopenten-1-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[[4-(cyclopenten-1-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide (CID 122528989) is (2S,4R)-N-[[4-(cyclopenten-1-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[[4-(cyclopenten-1-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[[4-(cyclopenten-1-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide is CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(C2=CCCC2)cc1)N1Cc2ccccc2C1=O.
What is the InChIKey of (2S,4R)-N-[[4-(cyclopenten-1-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?
The InChIKey is ZTDMSABBFAEYOW-STXQHDJLSA-N. The full InChI is InChI=1S/C30H35N3O4/c1-19(2)27(33-17-23-9-5-6-10-25(23)29(33)36)30(37)32-18-24(34)15-26(32)28(35)31-16-20-11-13-22(14-12-20)21-7-3-4-8-21/h5-7,9-14,19,24,26-27,34H,3-4,8,15-18H2,1-2H3,(H,31,35)/t24-,26+,27+/m1/s1.
What are the key properties of (2S,4R)-N-[[4-(cyclopenten-1-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[[4-(cyclopenten-1-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 501.63 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[[4-(cyclopenten-1-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122528989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).