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

C27H31N3O4 — CID 70145313

IUPAC(2R)-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxo-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid
SMILESCNC(=O)C(NC(=O)CC(C(=O)O)n1ccc(-c2ccc(-c3ccccc3)cc2)c1)C(C)(C)C
InChIInChI=1S/C27H31N3O4/c1-27(2,3)24(25(32)28-4)29-23(31)16-22(26(33)34)30-15-14-21(17-30)20-12-10-19(11-13-20)18-8-6-5-7-9-18/h5-15,17,22,24H,16H2,1-4H3,(H,28,32)(H,29,31)(H,33,34)
InChIKeyAXWDWIGNNBGRQR-UHFFFAOYSA-N
MW461.56 g/mol
LogP4.11
Rot. Bonds8

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

(2R)-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxo-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid (PubChem CID 70145313) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is (2R)-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxo-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid.

Molecular Properties

Compound Name(2R)-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxo-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid
PubChem CID70145313
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Name(2R)-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxo-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid
SMILESCNC(=O)C(NC(=O)CC(C(=O)O)n1ccc(-c2ccc(-c3ccccc3)cc2)c1)C(C)(C)C
InChIInChI=1S/C27H31N3O4/c1-27(2,3)24(25(32)28-4)29-23(31)16-22(26(33)34)30-15-14-21(17-30)20-12-10-19(11-13-20)18-8-6-5-7-9-18/h5-15,17,22,24H,16H2,1-4H3,(H,28,32)(H,29,31)(H,33,34)
InChIKeyAXWDWIGNNBGRQR-UHFFFAOYSA-N
XLogP4.11
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxo-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid?
The IUPAC name of (2R)-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxo-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid (CID 70145313) is (2R)-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxo-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid.
What is the SMILES notation for (2R)-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxo-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid?
The canonical SMILES for (2R)-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxo-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid is CNC(=O)C(NC(=O)CC(C(=O)O)n1ccc(-c2ccc(-c3ccccc3)cc2)c1)C(C)(C)C.
What is the InChIKey of (2R)-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxo-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid?
The InChIKey is AXWDWIGNNBGRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-27(2,3)24(25(32)28-4)29-23(31)16-22(26(33)34)30-15-14-21(17-30)20-12-10-19(11-13-20)18-8-6-5-7-9-18/h5-15,17,22,24H,16H2,1-4H3,(H,28,32)(H,29,31)(H,33,34).
What are the key properties of (2R)-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxo-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid?
(2R)-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxo-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid has a molecular weight of 461.56 g/mol, XLogP of 4.11, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxo-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid is sourced from PubChem (CID 70145313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).