(2S,3R)-2-hydroxy-3-[[1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]carbamoyl]-6-(4-phenylphenyl)hexanoic acid

C25H29N3O5 — CID 57018573

IUPAC(2S,3R)-2-hydroxy-3-[[1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]carbamoyl]-6-(4-phenylphenyl)hexanoic acid
SMILESO=C(O)[C@@H](O)[C@@H](CCCc1ccc(-c2ccccc2)cc1)C(=O)NC(CO)Cc1cnc[nH]1
InChIInChI=1S/C25H29N3O5/c29-15-21(13-20-14-26-16-27-20)28-24(31)22(23(30)25(32)33)8-4-5-17-9-11-19(12-10-17)18-6-2-1-3-7-18/h1-3,6-7,9-12,14,16,21-23,29-30H,4-5,8,13,15H2,(H,26,27)(H,28,31)(H,32,33)/t21?,22-,23+/m1/s1
InChIKeyYIGJHKFRZYAFJM-NRSZHQCHSA-N
MW451.52 g/mol
LogP2.18
Rot. Bonds12

About (2S,3R)-2-hydroxy-3-[[1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]carbamoyl]-6-(4-phenylphenyl)hexanoic acid

(2S,3R)-2-hydroxy-3-[[1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]carbamoyl]-6-(4-phenylphenyl)hexanoic acid (PubChem CID 57018573) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is (2S,3R)-2-hydroxy-3-[[1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]carbamoyl]-6-(4-phenylphenyl)hexanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-hydroxy-3-[[1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]carbamoyl]-6-(4-phenylphenyl)hexanoic acid
PubChem CID57018573
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Name(2S,3R)-2-hydroxy-3-[[1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]carbamoyl]-6-(4-phenylphenyl)hexanoic acid
SMILESO=C(O)[C@@H](O)[C@@H](CCCc1ccc(-c2ccccc2)cc1)C(=O)NC(CO)Cc1cnc[nH]1
InChIInChI=1S/C25H29N3O5/c29-15-21(13-20-14-26-16-27-20)28-24(31)22(23(30)25(32)33)8-4-5-17-9-11-19(12-10-17)18-6-2-1-3-7-18/h1-3,6-7,9-12,14,16,21-23,29-30H,4-5,8,13,15H2,(H,26,27)(H,28,31)(H,32,33)/t21?,22-,23+/m1/s1
InChIKeyYIGJHKFRZYAFJM-NRSZHQCHSA-N
XLogP2.18
TPSA135.54 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 52.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[[(2S)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]amino]-2-oxoethyl]-(3-phenylpropyl)amino]acetic acid
CID 67421276
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-[[(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
3-amino-N-[1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]propanamide
CID 53261870
N-[1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide
CID 19593545
2-amino-3-(1H-imidazol-5-yl)-N-(3-phenylpropyl)propanamide
CID 156533932
(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-(1H-imidazol-5-yl)-2-[3-(4-phenylphenyl)propanoylamino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid
CID 46878831
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18223335
3-amino-4-(1H-imidazol-5-yl)-1-[4-(4-phenylphenyl)phenyl]butan-2-one
CID 70890206
(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid;dihydrate
CID 175739992
(2S,3R)-N,3-dihydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]butanamide
CID 59697828
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18498884

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-hydroxy-3-[[1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]carbamoyl]-6-(4-phenylphenyl)hexanoic acid?
The IUPAC name of (2S,3R)-2-hydroxy-3-[[1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]carbamoyl]-6-(4-phenylphenyl)hexanoic acid (CID 57018573) is (2S,3R)-2-hydroxy-3-[[1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]carbamoyl]-6-(4-phenylphenyl)hexanoic acid.
What is the SMILES notation for (2S,3R)-2-hydroxy-3-[[1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]carbamoyl]-6-(4-phenylphenyl)hexanoic acid?
The canonical SMILES for (2S,3R)-2-hydroxy-3-[[1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]carbamoyl]-6-(4-phenylphenyl)hexanoic acid is O=C(O)[C@@H](O)[C@@H](CCCc1ccc(-c2ccccc2)cc1)C(=O)NC(CO)Cc1cnc[nH]1.
What is the InChIKey of (2S,3R)-2-hydroxy-3-[[1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]carbamoyl]-6-(4-phenylphenyl)hexanoic acid?
The InChIKey is YIGJHKFRZYAFJM-NRSZHQCHSA-N. The full InChI is InChI=1S/C25H29N3O5/c29-15-21(13-20-14-26-16-27-20)28-24(31)22(23(30)25(32)33)8-4-5-17-9-11-19(12-10-17)18-6-2-1-3-7-18/h1-3,6-7,9-12,14,16,21-23,29-30H,4-5,8,13,15H2,(H,26,27)(H,28,31)(H,32,33)/t21?,22-,23+/m1/s1.
What are the key properties of (2S,3R)-2-hydroxy-3-[[1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]carbamoyl]-6-(4-phenylphenyl)hexanoic acid?
(2S,3R)-2-hydroxy-3-[[1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]carbamoyl]-6-(4-phenylphenyl)hexanoic acid has a molecular weight of 451.52 g/mol, XLogP of 2.18, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-hydroxy-3-[[1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]carbamoyl]-6-(4-phenylphenyl)hexanoic acid is sourced from PubChem (CID 57018573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).