(3R)-3-[3-[4-(4-carbamoylphenyl)phenyl]pyrrol-1-yl]-4-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-4-oxobutanoic acid

C27H31N3O5 — CID 54419438

IUPAC(3R)-3-[3-[4-(4-carbamoylphenyl)phenyl]pyrrol-1-yl]-4-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(C)(C)[C@@H](CO)NC(=O)[C@@H](CC(=O)O)n1ccc(-c2ccc(-c3ccc(C(N)=O)cc3)cc2)c1
InChIInChI=1S/C27H31N3O5/c1-27(2,3)23(16-31)29-26(35)22(14-24(32)33)30-13-12-21(15-30)19-6-4-17(5-7-19)18-8-10-20(11-9-18)25(28)34/h4-13,15,22-23,31H,14,16H2,1-3H3,(H2,28,34)(H,29,35)(H,32,33)/t22-,23-/m1/s1
InChIKeyVZSWZKRCJWHREV-DHIUTWEWSA-N
MW477.56 g/mol
LogP3.46
Rot. Bonds9

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

(3R)-3-[3-[4-(4-carbamoylphenyl)phenyl]pyrrol-1-yl]-4-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 54419438) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is (3R)-3-[3-[4-(4-carbamoylphenyl)phenyl]pyrrol-1-yl]-4-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-3-[3-[4-(4-carbamoylphenyl)phenyl]pyrrol-1-yl]-4-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-4-oxobutanoic acid
PubChem CID54419438
Molecular FormulaC27H31N3O5
Molecular Weight477.56 g/mol
Exact Mass477.23
IUPAC Name(3R)-3-[3-[4-(4-carbamoylphenyl)phenyl]pyrrol-1-yl]-4-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(C)(C)[C@@H](CO)NC(=O)[C@@H](CC(=O)O)n1ccc(-c2ccc(-c3ccc(C(N)=O)cc3)cc2)c1
InChIInChI=1S/C27H31N3O5/c1-27(2,3)23(16-31)29-26(35)22(14-24(32)33)30-13-12-21(15-30)19-6-4-17(5-7-19)18-8-10-20(11-9-18)25(28)34/h4-13,15,22-23,31H,14,16H2,1-3H3,(H2,28,34)(H,29,35)(H,32,33)/t22-,23-/m1/s1
InChIKeyVZSWZKRCJWHREV-DHIUTWEWSA-N
XLogP3.46
TPSA134.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3R)-3-[3-[4-(4-carbamoylphenyl)phenyl]pyrrol-1-yl]-4-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-4-oxobutanoic acid (CID 54419438) is (3R)-3-[3-[4-(4-carbamoylphenyl)phenyl]pyrrol-1-yl]-4-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3R)-3-[3-[4-(4-carbamoylphenyl)phenyl]pyrrol-1-yl]-4-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3R)-3-[3-[4-(4-carbamoylphenyl)phenyl]pyrrol-1-yl]-4-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-4-oxobutanoic acid is CC(C)(C)[C@@H](CO)NC(=O)[C@@H](CC(=O)O)n1ccc(-c2ccc(-c3ccc(C(N)=O)cc3)cc2)c1.
What is the InChIKey of (3R)-3-[3-[4-(4-carbamoylphenyl)phenyl]pyrrol-1-yl]-4-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is VZSWZKRCJWHREV-DHIUTWEWSA-N. The full InChI is InChI=1S/C27H31N3O5/c1-27(2,3)23(16-31)29-26(35)22(14-24(32)33)30-13-12-21(15-30)19-6-4-17(5-7-19)18-8-10-20(11-9-18)25(28)34/h4-13,15,22-23,31H,14,16H2,1-3H3,(H2,28,34)(H,29,35)(H,32,33)/t22-,23-/m1/s1.
What are the key properties of (3R)-3-[3-[4-(4-carbamoylphenyl)phenyl]pyrrol-1-yl]-4-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-4-oxobutanoic acid?
(3R)-3-[3-[4-(4-carbamoylphenyl)phenyl]pyrrol-1-yl]-4-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 477.56 g/mol, XLogP of 3.46, 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)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 54419438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).