(3R)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid

C29H28N2O4 — CID 15459664

IUPAC(3R)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid
SMILESO=C(O)C[C@H](C(=O)N[C@H](CO)Cc1ccccc1)n1ccc(-c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C29H28N2O4/c32-20-26(17-21-7-3-1-4-8-21)30-29(35)27(18-28(33)34)31-16-15-25(19-31)24-13-11-23(12-14-24)22-9-5-2-6-10-22/h1-16,19,26-27,32H,17-18,20H2,(H,30,35)(H,33,34)/t26-,27+/m0/s1
InChIKeyXYSSRBMYWOURKE-RRPNLBNLSA-N
MW468.55 g/mol
LogP4.56
Rot. Bonds10

About (3R)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid

(3R)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid (PubChem CID 15459664) has the molecular formula C29H28N2O4 and a molecular weight of 468.55 g/mol. Its IUPAC name is (3R)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid.

Molecular Properties

Compound Name(3R)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid
PubChem CID15459664
Molecular FormulaC29H28N2O4
Molecular Weight468.55 g/mol
Exact Mass468.20
IUPAC Name(3R)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid
SMILESO=C(O)C[C@H](C(=O)N[C@H](CO)Cc1ccccc1)n1ccc(-c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C29H28N2O4/c32-20-26(17-21-7-3-1-4-8-21)30-29(35)27(18-28(33)34)31-16-15-25(19-31)24-13-11-23(12-14-24)22-9-5-2-6-10-22/h1-16,19,26-27,32H,17-18,20H2,(H,30,35)(H,33,34)/t26-,27+/m0/s1
InChIKeyXYSSRBMYWOURKE-RRPNLBNLSA-N
XLogP4.56
TPSA91.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-4-[[(2S)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid;2,2,2-trifluoroacetic acid
CID 70098195
benzyl 4-[[1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoate
CID 18341468
(3R)-4-[(2-hydroxy-5-methylhexyl)amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid
CID 57214982
(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
(3R)-3-amino-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18341314
N,N'-bis[(2S)-1-hydroxy-3-phenylpropan-2-yl]butanediamide
CID 102096047
1,3-bis(1-hydroxy-3-phenylpropan-2-yl)urea
CID 22088923
(2S)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-methylpent-4-enamide
CID 10857796
benzyl (3R)-4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoate
CID 15459673
2-amino-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]butanediamide
CID 107861017
(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
(3R)-4-[[(3S)-2,2-dimethyl-4-oxopentan-3-yl]amino]-4-oxo-3-(3-pyridin-4-ylpyrrol-1-yl)butanoic acid
CID 59877371

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid?
The IUPAC name of (3R)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid (CID 15459664) is (3R)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid.
What is the SMILES notation for (3R)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid?
The canonical SMILES for (3R)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid is O=C(O)C[C@H](C(=O)N[C@H](CO)Cc1ccccc1)n1ccc(-c2ccc(-c3ccccc3)cc2)c1.
What is the InChIKey of (3R)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid?
The InChIKey is XYSSRBMYWOURKE-RRPNLBNLSA-N. The full InChI is InChI=1S/C29H28N2O4/c32-20-26(17-21-7-3-1-4-8-21)30-29(35)27(18-28(33)34)31-16-15-25(19-31)24-13-11-23(12-14-24)22-9-5-2-6-10-22/h1-16,19,26-27,32H,17-18,20H2,(H,30,35)(H,33,34)/t26-,27+/m0/s1.
What are the key properties of (3R)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid?
(3R)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid has a molecular weight of 468.55 g/mol, XLogP of 4.56, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid is sourced from PubChem (CID 15459664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).