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

C25H31N5O5 — CID 155529914

IUPAC(2S,4R)-N-[(1S)-1-(4-cyanophenyl)-3-(methylamino)-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
SMILESCNC(=O)C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](c1cc(C)no1)C(C)C)c1ccc(C#N)cc1
InChIInChI=1S/C25H31N5O5/c1-14(2)23(21-9-15(3)29-35-21)25(34)30-13-18(31)10-20(30)24(33)28-19(11-22(32)27-4)17-7-5-16(12-26)6-8-17/h5-9,14,18-20,23,31H,10-11,13H2,1-4H3,(H,27,32)(H,28,33)/t18-,19+,20+,23-/m1/s1
InChIKeyGEWZUXIXBYUKKN-QTDGGUCWSA-N
MW481.55 g/mol
LogP1.55
Rot. Bonds8

About (2S,4R)-N-[(1S)-1-(4-cyanophenyl)-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-cyanophenyl)-3-(methylamino)-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 155529914) has the molecular formula C25H31N5O5 and a molecular weight of 481.55 g/mol. Its IUPAC name is (2S,4R)-N-[(1S)-1-(4-cyanophenyl)-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-cyanophenyl)-3-(methylamino)-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
PubChem CID155529914
Molecular FormulaC25H31N5O5
Molecular Weight481.55 g/mol
Exact Mass481.23
IUPAC Name(2S,4R)-N-[(1S)-1-(4-cyanophenyl)-3-(methylamino)-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
SMILESCNC(=O)C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](c1cc(C)no1)C(C)C)c1ccc(C#N)cc1
InChIInChI=1S/C25H31N5O5/c1-14(2)23(21-9-15(3)29-35-21)25(34)30-13-18(31)10-20(30)24(33)28-19(11-22(32)27-4)17-7-5-16(12-26)6-8-17/h5-9,14,18-20,23,31H,10-11,13H2,1-4H3,(H,27,32)(H,28,33)/t18-,19+,20+,23-/m1/s1
InChIKeyGEWZUXIXBYUKKN-QTDGGUCWSA-N
XLogP1.55
TPSA148.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1S)-1-(4-cyanophenyl)-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-cyanophenyl)-3-(methylamino)-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide (CID 155529914) is (2S,4R)-N-[(1S)-1-(4-cyanophenyl)-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-cyanophenyl)-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-cyanophenyl)-3-(methylamino)-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide is CNC(=O)C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](c1cc(C)no1)C(C)C)c1ccc(C#N)cc1.
What is the InChIKey of (2S,4R)-N-[(1S)-1-(4-cyanophenyl)-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 GEWZUXIXBYUKKN-QTDGGUCWSA-N. The full InChI is InChI=1S/C25H31N5O5/c1-14(2)23(21-9-15(3)29-35-21)25(34)30-13-18(31)10-20(30)24(33)28-19(11-22(32)27-4)17-7-5-16(12-26)6-8-17/h5-9,14,18-20,23,31H,10-11,13H2,1-4H3,(H,27,32)(H,28,33)/t18-,19+,20+,23-/m1/s1.
What are the key properties of (2S,4R)-N-[(1S)-1-(4-cyanophenyl)-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-cyanophenyl)-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 481.55 g/mol, XLogP of 1.55, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(1S)-1-(4-cyanophenyl)-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 155529914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).