benzyl 4-[[1-(1H-imidazol-2-yl)-3-methylbutyl]amino]-4-oxo-3-[3-(4-pyridin-4-ylphenyl)pyrrol-1-yl]butanoate

C34H35N5O3 — CID 18341451

IUPACbenzyl 4-[[1-(1H-imidazol-2-yl)-3-methylbutyl]amino]-4-oxo-3-[3-(4-pyridin-4-ylphenyl)pyrrol-1-yl]butanoate
SMILESCC(C)CC(NC(=O)C(CC(=O)OCc1ccccc1)n1ccc(-c2ccc(-c3ccncc3)cc2)c1)c1ncc[nH]1
InChIInChI=1S/C34H35N5O3/c1-24(2)20-30(33-36-17-18-37-33)38-34(41)31(21-32(40)42-23-25-6-4-3-5-7-25)39-19-14-29(22-39)27-10-8-26(9-11-27)28-12-15-35-16-13-28/h3-19,22,24,30-31H,20-21,23H2,1-2H3,(H,36,37)(H,38,41)
InChIKeyAZDBZQUZDZFWAE-UHFFFAOYSA-N
MW561.69 g/mol
LogP6.52
Rot. Bonds12

About benzyl 4-[[1-(1H-imidazol-2-yl)-3-methylbutyl]amino]-4-oxo-3-[3-(4-pyridin-4-ylphenyl)pyrrol-1-yl]butanoate

benzyl 4-[[1-(1H-imidazol-2-yl)-3-methylbutyl]amino]-4-oxo-3-[3-(4-pyridin-4-ylphenyl)pyrrol-1-yl]butanoate (PubChem CID 18341451) has the molecular formula C34H35N5O3 and a molecular weight of 561.69 g/mol. Its IUPAC name is benzyl 4-[[1-(1H-imidazol-2-yl)-3-methylbutyl]amino]-4-oxo-3-[3-(4-pyridin-4-ylphenyl)pyrrol-1-yl]butanoate.

Molecular Properties

Compound Namebenzyl 4-[[1-(1H-imidazol-2-yl)-3-methylbutyl]amino]-4-oxo-3-[3-(4-pyridin-4-ylphenyl)pyrrol-1-yl]butanoate
PubChem CID18341451
Molecular FormulaC34H35N5O3
Molecular Weight561.69 g/mol
Exact Mass561.27
IUPAC Namebenzyl 4-[[1-(1H-imidazol-2-yl)-3-methylbutyl]amino]-4-oxo-3-[3-(4-pyridin-4-ylphenyl)pyrrol-1-yl]butanoate
SMILESCC(C)CC(NC(=O)C(CC(=O)OCc1ccccc1)n1ccc(-c2ccc(-c3ccncc3)cc2)c1)c1ncc[nH]1
InChIInChI=1S/C34H35N5O3/c1-24(2)20-30(33-36-17-18-37-33)38-34(41)31(21-32(40)42-23-25-6-4-3-5-7-25)39-19-14-29(22-39)27-10-8-26(9-11-27)28-12-15-35-16-13-28/h3-19,22,24,30-31H,20-21,23H2,1-2H3,(H,36,37)(H,38,41)
InChIKeyAZDBZQUZDZFWAE-UHFFFAOYSA-N
XLogP6.52
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.69
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[1-(1H-imidazol-2-yl)-3-methylbutyl]amino]-4-oxo-3-[3-(4-pyridin-4-ylphenyl)pyrrol-1-yl]butanoate?
The IUPAC name of benzyl 4-[[1-(1H-imidazol-2-yl)-3-methylbutyl]amino]-4-oxo-3-[3-(4-pyridin-4-ylphenyl)pyrrol-1-yl]butanoate (CID 18341451) is benzyl 4-[[1-(1H-imidazol-2-yl)-3-methylbutyl]amino]-4-oxo-3-[3-(4-pyridin-4-ylphenyl)pyrrol-1-yl]butanoate.
What is the SMILES notation for benzyl 4-[[1-(1H-imidazol-2-yl)-3-methylbutyl]amino]-4-oxo-3-[3-(4-pyridin-4-ylphenyl)pyrrol-1-yl]butanoate?
The canonical SMILES for benzyl 4-[[1-(1H-imidazol-2-yl)-3-methylbutyl]amino]-4-oxo-3-[3-(4-pyridin-4-ylphenyl)pyrrol-1-yl]butanoate is CC(C)CC(NC(=O)C(CC(=O)OCc1ccccc1)n1ccc(-c2ccc(-c3ccncc3)cc2)c1)c1ncc[nH]1.
What is the InChIKey of benzyl 4-[[1-(1H-imidazol-2-yl)-3-methylbutyl]amino]-4-oxo-3-[3-(4-pyridin-4-ylphenyl)pyrrol-1-yl]butanoate?
The InChIKey is AZDBZQUZDZFWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N5O3/c1-24(2)20-30(33-36-17-18-37-33)38-34(41)31(21-32(40)42-23-25-6-4-3-5-7-25)39-19-14-29(22-39)27-10-8-26(9-11-27)28-12-15-35-16-13-28/h3-19,22,24,30-31H,20-21,23H2,1-2H3,(H,36,37)(H,38,41).
What are the key properties of benzyl 4-[[1-(1H-imidazol-2-yl)-3-methylbutyl]amino]-4-oxo-3-[3-(4-pyridin-4-ylphenyl)pyrrol-1-yl]butanoate?
benzyl 4-[[1-(1H-imidazol-2-yl)-3-methylbutyl]amino]-4-oxo-3-[3-(4-pyridin-4-ylphenyl)pyrrol-1-yl]butanoate has a molecular weight of 561.69 g/mol, XLogP of 6.52, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[1-(1H-imidazol-2-yl)-3-methylbutyl]amino]-4-oxo-3-[3-(4-pyridin-4-ylphenyl)pyrrol-1-yl]butanoate is sourced from PubChem (CID 18341451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).