benzyl 4-[[1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoate

C33H32N4O4 — CID 18341468

IUPACbenzyl 4-[[1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoate
SMILESO=C(CC(C(=O)NC(CO)Cc1cnc[nH]1)n1ccc(-c2ccc(-c3ccccc3)cc2)c1)OCc1ccccc1
InChIInChI=1S/C33H32N4O4/c38-21-30(17-29-19-34-23-35-29)36-33(40)31(18-32(39)41-22-24-7-3-1-4-8-24)37-16-15-28(20-37)27-13-11-26(12-14-27)25-9-5-2-6-10-25/h1-16,19-20,23,30-31,38H,17-18,21-22H2,(H,34,35)(H,36,40)
InChIKeyBOTDLDJDBAEBBS-UHFFFAOYSA-N
MW548.64 g/mol
LogP4.94
Rot. Bonds12

About benzyl 4-[[1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoate

benzyl 4-[[1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoate (PubChem CID 18341468) has the molecular formula C33H32N4O4 and a molecular weight of 548.64 g/mol. Its IUPAC name is benzyl 4-[[1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoate.

Molecular Properties

Compound Namebenzyl 4-[[1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoate
PubChem CID18341468
Molecular FormulaC33H32N4O4
Molecular Weight548.64 g/mol
Exact Mass548.24
IUPAC Namebenzyl 4-[[1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoate
SMILESO=C(CC(C(=O)NC(CO)Cc1cnc[nH]1)n1ccc(-c2ccc(-c3ccccc3)cc2)c1)OCc1ccccc1
InChIInChI=1S/C33H32N4O4/c38-21-30(17-29-19-34-23-35-29)36-33(40)31(18-32(39)41-22-24-7-3-1-4-8-24)37-16-15-28(20-37)27-13-11-26(12-14-27)25-9-5-2-6-10-25/h1-16,19-20,23,30-31,38H,17-18,21-22H2,(H,34,35)(H,36,40)
InChIKeyBOTDLDJDBAEBBS-UHFFFAOYSA-N
XLogP4.94
TPSA109.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.64
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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
(3R)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid
CID 15459664
benzyl 4-oxo-4-[(1-phenyl-2-phenylmethoxycarbonyloxyethyl)amino]-3-[3-(4-pyridin-4-ylphenyl)pyrrol-1-yl]butanoate
CID 18341478
benzyl (3R)-4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoate
CID 15459673
benzyl (2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 7015073
(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 736161
(2S,3R)-2-hydroxy-3-[[1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]carbamoyl]-6-(4-phenylphenyl)hexanoic acid
CID 57018573
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18223335
3-amino-N-[1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]propanamide
CID 53261870
2-amino-N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-phenylpropanamide
CID 19882267
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
CID 18498118
4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[3-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18494701

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoate?
The IUPAC name of 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) is benzyl 4-[[1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoate.
What is the SMILES notation for benzyl 4-[[1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoate?
The canonical SMILES for benzyl 4-[[1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoate is O=C(CC(C(=O)NC(CO)Cc1cnc[nH]1)n1ccc(-c2ccc(-c3ccccc3)cc2)c1)OCc1ccccc1.
What is the InChIKey of benzyl 4-[[1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoate?
The InChIKey is BOTDLDJDBAEBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N4O4/c38-21-30(17-29-19-34-23-35-29)36-33(40)31(18-32(39)41-22-24-7-3-1-4-8-24)37-16-15-28(20-37)27-13-11-26(12-14-27)25-9-5-2-6-10-25/h1-16,19-20,23,30-31,38H,17-18,21-22H2,(H,34,35)(H,36,40).
What are the key properties of benzyl 4-[[1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoate?
benzyl 4-[[1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoate has a molecular weight of 548.64 g/mol, XLogP of 4.94, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoate is sourced from PubChem (CID 18341468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).