(3R)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxo-3-[3-(4-propylphenyl)pyrrol-1-yl]butanoic acid

C24H33N3O4 — CID 54519463

IUPAC(3R)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxo-3-[3-(4-propylphenyl)pyrrol-1-yl]butanoic acid
SMILESCCCc1ccc(-c2ccn([C@H](CC(=O)O)C(=O)N[C@H](C(=O)NC)C(C)(C)C)c2)cc1
InChIInChI=1S/C24H33N3O4/c1-6-7-16-8-10-17(11-9-16)18-12-13-27(15-18)19(14-20(28)29)22(30)26-21(23(31)25-5)24(2,3)4/h8-13,15,19,21H,6-7,14H2,1-5H3,(H,25,31)(H,26,30)(H,28,29)/t19-,21-/m1/s1
InChIKeyYOTFTGGJVORSJZ-TZIWHRDSSA-N
MW427.55 g/mol
LogP3.40
Rot. Bonds9

About (3R)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxo-3-[3-(4-propylphenyl)pyrrol-1-yl]butanoic acid

(3R)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxo-3-[3-(4-propylphenyl)pyrrol-1-yl]butanoic acid (PubChem CID 54519463) has the molecular formula C24H33N3O4 and a molecular weight of 427.55 g/mol. Its IUPAC name is (3R)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxo-3-[3-(4-propylphenyl)pyrrol-1-yl]butanoic acid.

Molecular Properties

Compound Name(3R)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxo-3-[3-(4-propylphenyl)pyrrol-1-yl]butanoic acid
PubChem CID54519463
Molecular FormulaC24H33N3O4
Molecular Weight427.55 g/mol
Exact Mass427.25
IUPAC Name(3R)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxo-3-[3-(4-propylphenyl)pyrrol-1-yl]butanoic acid
SMILESCCCc1ccc(-c2ccn([C@H](CC(=O)O)C(=O)N[C@H](C(=O)NC)C(C)(C)C)c2)cc1
InChIInChI=1S/C24H33N3O4/c1-6-7-16-8-10-17(11-9-16)18-12-13-27(15-18)19(14-20(28)29)22(30)26-21(23(31)25-5)24(2,3)4/h8-13,15,19,21H,6-7,14H2,1-5H3,(H,25,31)(H,26,30)(H,28,29)/t19-,21-/m1/s1
InChIKeyYOTFTGGJVORSJZ-TZIWHRDSSA-N
XLogP3.40
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxo-3-[3-(4-propylphenyl)pyrrol-1-yl]butanoic acid?
The IUPAC name of (3R)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxo-3-[3-(4-propylphenyl)pyrrol-1-yl]butanoic acid (CID 54519463) is (3R)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxo-3-[3-(4-propylphenyl)pyrrol-1-yl]butanoic acid.
What is the SMILES notation for (3R)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxo-3-[3-(4-propylphenyl)pyrrol-1-yl]butanoic acid?
The canonical SMILES for (3R)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxo-3-[3-(4-propylphenyl)pyrrol-1-yl]butanoic acid is CCCc1ccc(-c2ccn([C@H](CC(=O)O)C(=O)N[C@H](C(=O)NC)C(C)(C)C)c2)cc1.
What is the InChIKey of (3R)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxo-3-[3-(4-propylphenyl)pyrrol-1-yl]butanoic acid?
The InChIKey is YOTFTGGJVORSJZ-TZIWHRDSSA-N. The full InChI is InChI=1S/C24H33N3O4/c1-6-7-16-8-10-17(11-9-16)18-12-13-27(15-18)19(14-20(28)29)22(30)26-21(23(31)25-5)24(2,3)4/h8-13,15,19,21H,6-7,14H2,1-5H3,(H,25,31)(H,26,30)(H,28,29)/t19-,21-/m1/s1.
What are the key properties of (3R)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxo-3-[3-(4-propylphenyl)pyrrol-1-yl]butanoic acid?
(3R)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxo-3-[3-(4-propylphenyl)pyrrol-1-yl]butanoic acid has a molecular weight of 427.55 g/mol, XLogP of 3.40, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxo-3-[3-(4-propylphenyl)pyrrol-1-yl]butanoic acid is sourced from PubChem (CID 54519463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).