(2S,4R)-N-[(4-ethynyl-2-methoxyphenyl)methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-propan-2-yltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide

About (2S,4R)-N-[(4-ethynyl-2-methoxyphenyl)methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-propan-2-yltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(4-ethynyl-2-methoxyphenyl)methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-propan-2-yltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 177281872) has the molecular formula C25H33N5O4 and a molecular weight of 467.57 g/mol. Its IUPAC name is (2S,4R)-N-[(4-ethynyl-2-methoxyphenyl)methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-propan-2-yltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name	(2S,4R)-N-[(4-ethynyl-2-methoxyphenyl)methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-propan-2-yltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide
PubChem CID	177281872
Molecular Formula	C25H33N5O4
Molecular Weight	467.57 g/mol
Exact Mass	467.25
IUPAC Name	(2S,4R)-N-[(4-ethynyl-2-methoxyphenyl)methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-propan-2-yltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide
SMILES	C#Cc1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)n2cc(C(C)C)nn2)c(OC)c1
InChI	InChI=1S/C25H33N5O4/c1-7-17-8-9-18(22(10-17)34-6)12-26-24(32)21-11-19(31)13-29(21)25(33)23(16(4)5)30-14-20(15(2)3)27-28-30/h1,8-10,14-16,19,21,23,31H,11-13H2,2-6H3,(H,26,32)/t19-,21+,23+/m1/s1
InChIKey	DHQZFCMGLJVKLL-NWSQWKLXSA-N
XLogP	1.87
TPSA	109.58 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.57
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(4-ethynyl-2-methoxyphenyl)methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-propan-2-yltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(4-ethynyl-2-methoxyphenyl)methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-propan-2-yltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide (CID 177281872) is (2S,4R)-N-[(4-ethynyl-2-methoxyphenyl)methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-propan-2-yltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[(4-ethynyl-2-methoxyphenyl)methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-propan-2-yltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(4-ethynyl-2-methoxyphenyl)methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-propan-2-yltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide is C#Cc1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)n2cc(C(C)C)nn2)c(OC)c1.

What is the InChIKey of (2S,4R)-N-[(4-ethynyl-2-methoxyphenyl)methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-propan-2-yltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide?

The InChIKey is DHQZFCMGLJVKLL-NWSQWKLXSA-N. The full InChI is InChI=1S/C25H33N5O4/c1-7-17-8-9-18(22(10-17)34-6)12-26-24(32)21-11-19(31)13-29(21)25(33)23(16(4)5)30-14-20(15(2)3)27-28-30/h1,8-10,14-16,19,21,23,31H,11-13H2,2-6H3,(H,26,32)/t19-,21+,23+/m1/s1.

What are the key properties of (2S,4R)-N-[(4-ethynyl-2-methoxyphenyl)methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-propan-2-yltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide?

(2S,4R)-N-[(4-ethynyl-2-methoxyphenyl)methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-propan-2-yltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 467.57 g/mol, XLogP of 1.87, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(4-ethynyl-2-methoxyphenyl)methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-propan-2-yltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 177281872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).