benzyl (3R)-4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoate

C33H34N2O4 — CID 15459673

IUPACbenzyl (3R)-4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoate
SMILESO=C(C[C@H](C(=O)N[C@@H]1CCCC[C@H]1O)n1ccc(-c2ccc(-c3ccccc3)cc2)c1)OCc1ccccc1
InChIInChI=1S/C33H34N2O4/c36-31-14-8-7-13-29(31)34-33(38)30(21-32(37)39-23-24-9-3-1-4-10-24)35-20-19-28(22-35)27-17-15-26(16-18-27)25-11-5-2-6-12-25/h1-6,9-12,15-20,22,29-31,36H,7-8,13-14,21,23H2,(H,34,38)/t29-,30-,31-/m1/s1
InChIKeyUHBAKIIHISSQKG-JFHPUIQFSA-N
MW522.65 g/mol
LogP5.92
Rot. Bonds9

About benzyl (3R)-4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoate

benzyl (3R)-4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoate (PubChem CID 15459673) has the molecular formula C33H34N2O4 and a molecular weight of 522.65 g/mol. Its IUPAC name is benzyl (3R)-4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoate.

Molecular Properties

Compound Namebenzyl (3R)-4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoate
PubChem CID15459673
Molecular FormulaC33H34N2O4
Molecular Weight522.65 g/mol
Exact Mass522.25
IUPAC Namebenzyl (3R)-4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoate
SMILESO=C(C[C@H](C(=O)N[C@@H]1CCCC[C@H]1O)n1ccc(-c2ccc(-c3ccccc3)cc2)c1)OCc1ccccc1
InChIInChI=1S/C33H34N2O4/c36-31-14-8-7-13-29(31)34-33(38)30(21-32(37)39-23-24-9-3-1-4-10-24)35-20-19-28(22-35)27-17-15-26(16-18-27)25-11-5-2-6-12-25/h1-6,9-12,15-20,22,29-31,36H,7-8,13-14,21,23H2,(H,34,38)/t29-,30-,31-/m1/s1
InChIKeyUHBAKIIHISSQKG-JFHPUIQFSA-N
XLogP5.92
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[[4-methyl-5-[[(2R)-4-oxo-4-phenylmethoxy-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoyl]amino]pentanoyl]amino]benzoate
CID 70114094
4-[4-methylpentanoyl-[[(2S)-4-oxo-4-phenylmethoxy-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoyl]amino]amino]benzoic acid
CID 70097211
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
methyl 4-[[4-methyl-2-[[4-oxo-4-phenylmethoxy-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoyl]amino]pentanoyl]amino]benzoate
CID 18341517
benzyl 4-oxo-4-[(1-phenyl-2-phenylmethoxycarbonyloxyethyl)amino]-3-[3-(4-pyridin-4-ylphenyl)pyrrol-1-yl]butanoate
CID 18341478
(2S)-2-amino-N-(2-hydroxycycloheptyl)-4-phenylbutanamide
CID 104984765
(2R)-2-amino-N-[(1S,2S)-2-hydroxycyclohexyl]-3-phenylpropanamide
CID 107221661
benzyl 3-[(2-hydroxycyclohexyl)amino]-2-methylpropanoate
CID 106484006
benzyl 4-[[1-(1H-imidazol-2-yl)-3-methylbutyl]amino]-4-oxo-3-[3-(4-pyridin-4-ylphenyl)pyrrol-1-yl]butanoate
CID 18341451
(3R)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid
CID 15459664
benzyl (4S)-5-[[(1S,2S)-2-methylcyclohexyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 126005486
benzyl N-[(1S,2S,3S)-2,3-dihydroxycyclohexyl]carbamate
CID 57331884

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoate?
The IUPAC name of benzyl (3R)-4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoate (CID 15459673) is benzyl (3R)-4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoate.
What is the SMILES notation for benzyl (3R)-4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoate?
The canonical SMILES for benzyl (3R)-4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoate is O=C(C[C@H](C(=O)N[C@@H]1CCCC[C@H]1O)n1ccc(-c2ccc(-c3ccccc3)cc2)c1)OCc1ccccc1.
What is the InChIKey of benzyl (3R)-4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoate?
The InChIKey is UHBAKIIHISSQKG-JFHPUIQFSA-N. The full InChI is InChI=1S/C33H34N2O4/c36-31-14-8-7-13-29(31)34-33(38)30(21-32(37)39-23-24-9-3-1-4-10-24)35-20-19-28(22-35)27-17-15-26(16-18-27)25-11-5-2-6-12-25/h1-6,9-12,15-20,22,29-31,36H,7-8,13-14,21,23H2,(H,34,38)/t29-,30-,31-/m1/s1.
What are the key properties of benzyl (3R)-4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoate?
benzyl (3R)-4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoate has a molecular weight of 522.65 g/mol, XLogP of 5.92, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoate is sourced from PubChem (CID 15459673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).