(2S,4R)-N-[(1S)-1-(4-ethynylphenyl)-3-(methylamino)-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide

C26H32N4O5 — CID 155564175

IUPAC(2S,4R)-N-[(1S)-1-(4-ethynylphenyl)-3-(methylamino)-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
SMILESC#Cc1ccc([C@H](CC(=O)NC)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(C)no2)C(C)C)cc1
InChIInChI=1S/C26H32N4O5/c1-6-17-7-9-18(10-8-17)20(13-23(32)27-5)28-25(33)21-12-19(31)14-30(21)26(34)24(15(2)3)22-11-16(4)29-35-22/h1,7-11,15,19-21,24,31H,12-14H2,2-5H3,(H,27,32)(H,28,33)/t19-,20+,21+,24-/m1/s1
InChIKeyRILDEXHTOOMQCV-MDAIXWLXSA-N
MW480.57 g/mol
LogP1.66
Rot. Bonds8

About (2S,4R)-N-[(1S)-1-(4-ethynylphenyl)-3-(methylamino)-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(1S)-1-(4-ethynylphenyl)-3-(methylamino)-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 155564175) has the molecular formula C26H32N4O5 and a molecular weight of 480.57 g/mol. Its IUPAC name is (2S,4R)-N-[(1S)-1-(4-ethynylphenyl)-3-(methylamino)-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(1S)-1-(4-ethynylphenyl)-3-(methylamino)-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
PubChem CID155564175
Molecular FormulaC26H32N4O5
Molecular Weight480.57 g/mol
Exact Mass480.24
IUPAC Name(2S,4R)-N-[(1S)-1-(4-ethynylphenyl)-3-(methylamino)-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
SMILESC#Cc1ccc([C@H](CC(=O)NC)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(C)no2)C(C)C)cc1
InChIInChI=1S/C26H32N4O5/c1-6-17-7-9-18(10-8-17)20(13-23(32)27-5)28-25(33)21-12-19(31)14-30(21)26(34)24(15(2)3)22-11-16(4)29-35-22/h1,7-11,15,19-21,24,31H,12-14H2,2-5H3,(H,27,32)(H,28,33)/t19-,20+,21+,24-/m1/s1
InChIKeyRILDEXHTOOMQCV-MDAIXWLXSA-N
XLogP1.66
TPSA124.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 (2S,4R)-N-[(1S)-1-(4-ethynylphenyl)-3-(methylamino)-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(1S)-1-(4-ethynylphenyl)-3-(methylamino)-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide (CID 155564175) is (2S,4R)-N-[(1S)-1-(4-ethynylphenyl)-3-(methylamino)-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(1S)-1-(4-ethynylphenyl)-3-(methylamino)-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(1S)-1-(4-ethynylphenyl)-3-(methylamino)-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide is C#Cc1ccc([C@H](CC(=O)NC)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(C)no2)C(C)C)cc1.
What is the InChIKey of (2S,4R)-N-[(1S)-1-(4-ethynylphenyl)-3-(methylamino)-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?
The InChIKey is RILDEXHTOOMQCV-MDAIXWLXSA-N. The full InChI is InChI=1S/C26H32N4O5/c1-6-17-7-9-18(10-8-17)20(13-23(32)27-5)28-25(33)21-12-19(31)14-30(21)26(34)24(15(2)3)22-11-16(4)29-35-22/h1,7-11,15,19-21,24,31H,12-14H2,2-5H3,(H,27,32)(H,28,33)/t19-,20+,21+,24-/m1/s1.
What are the key properties of (2S,4R)-N-[(1S)-1-(4-ethynylphenyl)-3-(methylamino)-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[(1S)-1-(4-ethynylphenyl)-3-(methylamino)-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 480.57 g/mol, XLogP of 1.66, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(1S)-1-(4-ethynylphenyl)-3-(methylamino)-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 155564175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).