(3R)-3-[3-[4-(4-carbamoylphenyl)phenyl]pyrrol-1-yl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

C28H32N4O5 — CID 15487949

IUPAC(3R)-3-[3-[4-(4-carbamoylphenyl)phenyl]pyrrol-1-yl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
SMILESCNC(=O)[C@@H](NC(=O)[C@@H](CC(=O)O)n1ccc(-c2ccc(-c3ccc(C(N)=O)cc3)cc2)c1)C(C)(C)C
InChIInChI=1S/C28H32N4O5/c1-28(2,3)24(27(37)30-4)31-26(36)22(15-23(33)34)32-14-13-21(16-32)19-7-5-17(6-8-19)18-9-11-20(12-10-18)25(29)35/h5-14,16,22,24H,15H2,1-4H3,(H2,29,35)(H,30,37)(H,31,36)(H,33,34)/t22-,24-/m1/s1
InChIKeyLOEUHIVUDVVHLW-ISKFKSNPSA-N
MW504.59 g/mol
LogP3.21
Rot. Bonds9

About (3R)-3-[3-[4-(4-carbamoylphenyl)phenyl]pyrrol-1-yl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

(3R)-3-[3-[4-(4-carbamoylphenyl)phenyl]pyrrol-1-yl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 15487949) has the molecular formula C28H32N4O5 and a molecular weight of 504.59 g/mol. Its IUPAC name is (3R)-3-[3-[4-(4-carbamoylphenyl)phenyl]pyrrol-1-yl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-3-[3-[4-(4-carbamoylphenyl)phenyl]pyrrol-1-yl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
PubChem CID15487949
Molecular FormulaC28H32N4O5
Molecular Weight504.59 g/mol
Exact Mass504.24
IUPAC Name(3R)-3-[3-[4-(4-carbamoylphenyl)phenyl]pyrrol-1-yl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
SMILESCNC(=O)[C@@H](NC(=O)[C@@H](CC(=O)O)n1ccc(-c2ccc(-c3ccc(C(N)=O)cc3)cc2)c1)C(C)(C)C
InChIInChI=1S/C28H32N4O5/c1-28(2,3)24(27(37)30-4)31-26(36)22(15-23(33)34)32-14-13-21(16-32)19-7-5-17(6-8-19)18-9-11-20(12-10-18)25(29)35/h5-14,16,22,24H,15H2,1-4H3,(H2,29,35)(H,30,37)(H,31,36)(H,33,34)/t22-,24-/m1/s1
InChIKeyLOEUHIVUDVVHLW-ISKFKSNPSA-N
XLogP3.21
TPSA143.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (3R)-3-[3-[4-(4-carbamoylphenyl)phenyl]pyrrol-1-yl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[4-(4-carbamoylphenyl)phenyl]pyrrol-1-yl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3R)-3-[3-[4-(4-carbamoylphenyl)phenyl]pyrrol-1-yl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (CID 15487949) is (3R)-3-[3-[4-(4-carbamoylphenyl)phenyl]pyrrol-1-yl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3R)-3-[3-[4-(4-carbamoylphenyl)phenyl]pyrrol-1-yl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3R)-3-[3-[4-(4-carbamoylphenyl)phenyl]pyrrol-1-yl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is CNC(=O)[C@@H](NC(=O)[C@@H](CC(=O)O)n1ccc(-c2ccc(-c3ccc(C(N)=O)cc3)cc2)c1)C(C)(C)C.
What is the InChIKey of (3R)-3-[3-[4-(4-carbamoylphenyl)phenyl]pyrrol-1-yl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is LOEUHIVUDVVHLW-ISKFKSNPSA-N. The full InChI is InChI=1S/C28H32N4O5/c1-28(2,3)24(27(37)30-4)31-26(36)22(15-23(33)34)32-14-13-21(16-32)19-7-5-17(6-8-19)18-9-11-20(12-10-18)25(29)35/h5-14,16,22,24H,15H2,1-4H3,(H2,29,35)(H,30,37)(H,31,36)(H,33,34)/t22-,24-/m1/s1.
What are the key properties of (3R)-3-[3-[4-(4-carbamoylphenyl)phenyl]pyrrol-1-yl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
(3R)-3-[3-[4-(4-carbamoylphenyl)phenyl]pyrrol-1-yl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 504.59 g/mol, XLogP of 3.21, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-[4-(4-carbamoylphenyl)phenyl]pyrrol-1-yl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 15487949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).