benzyl 4-oxo-4-[(1-phenyl-2-phenylmethoxycarbonyloxyethyl)amino]-3-[3-(4-pyridin-4-ylphenyl)pyrrol-1-yl]butanoate

C42H37N3O6 — CID 18341478

IUPACbenzyl 4-oxo-4-[(1-phenyl-2-phenylmethoxycarbonyloxyethyl)amino]-3-[3-(4-pyridin-4-ylphenyl)pyrrol-1-yl]butanoate
SMILESO=C(CC(C(=O)NC(COC(=O)OCc1ccccc1)c1ccccc1)n1ccc(-c2ccc(-c3ccncc3)cc2)c1)OCc1ccccc1
InChIInChI=1S/C42H37N3O6/c46-40(49-28-31-10-4-1-5-11-31)26-39(45-25-22-37(27-45)34-18-16-33(17-19-34)35-20-23-43-24-21-35)41(47)44-38(36-14-8-3-9-15-36)30-51-42(48)50-29-32-12-6-2-7-13-32/h1-25,27,38-39H,26,28-30H2,(H,44,47)
InChIKeyBBBXDXCCIQECKQ-UHFFFAOYSA-N
MW679.77 g/mol
LogP8.10
Rot. Bonds14

About benzyl 4-oxo-4-[(1-phenyl-2-phenylmethoxycarbonyloxyethyl)amino]-3-[3-(4-pyridin-4-ylphenyl)pyrrol-1-yl]butanoate

benzyl 4-oxo-4-[(1-phenyl-2-phenylmethoxycarbonyloxyethyl)amino]-3-[3-(4-pyridin-4-ylphenyl)pyrrol-1-yl]butanoate (PubChem CID 18341478) has the molecular formula C42H37N3O6 and a molecular weight of 679.77 g/mol. Its IUPAC name is benzyl 4-oxo-4-[(1-phenyl-2-phenylmethoxycarbonyloxyethyl)amino]-3-[3-(4-pyridin-4-ylphenyl)pyrrol-1-yl]butanoate.

Molecular Properties

Compound Namebenzyl 4-oxo-4-[(1-phenyl-2-phenylmethoxycarbonyloxyethyl)amino]-3-[3-(4-pyridin-4-ylphenyl)pyrrol-1-yl]butanoate
PubChem CID18341478
Molecular FormulaC42H37N3O6
Molecular Weight679.77 g/mol
Exact Mass679.27
IUPAC Namebenzyl 4-oxo-4-[(1-phenyl-2-phenylmethoxycarbonyloxyethyl)amino]-3-[3-(4-pyridin-4-ylphenyl)pyrrol-1-yl]butanoate
SMILESO=C(CC(C(=O)NC(COC(=O)OCc1ccccc1)c1ccccc1)n1ccc(-c2ccc(-c3ccncc3)cc2)c1)OCc1ccccc1
InChIInChI=1S/C42H37N3O6/c46-40(49-28-31-10-4-1-5-11-31)26-39(45-25-22-37(27-45)34-18-16-33(17-19-34)35-20-23-43-24-21-35)41(47)44-38(36-14-8-3-9-15-36)30-51-42(48)50-29-32-12-6-2-7-13-32/h1-25,27,38-39H,26,28-30H2,(H,44,47)
InChIKeyBBBXDXCCIQECKQ-UHFFFAOYSA-N
XLogP8.10
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.77
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

benzyl 4-[[1-(1H-imidazol-2-yl)-3-methylbutyl]amino]-4-oxo-3-[3-(4-pyridin-4-ylphenyl)pyrrol-1-yl]butanoate
CID 18341451
benzyl (3R)-4-[[2,2-dimethyl-4-(methylamino)-4-oxobutyl]amino]-4-oxo-3-[3-(4-pyridin-4-ylphenyl)pyrrol-1-yl]butanoate
CID 57109440
benzyl (3R)-3-[3-[4-(4-cyanophenyl)phenyl]pyrrol-1-yl]-4-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]amino]-4-oxobutanoate
CID 15459679
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
benzyl (3R)-4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoate
CID 15459673
methyl 4-[[4-methyl-2-[[4-oxo-4-phenylmethoxy-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoyl]amino]pentanoyl]amino]benzoate
CID 18341517
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[(1-phenyl-2-phenylmethoxycarbonyloxyethyl)amino]butanoate
CID 18341479
(3R)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid
CID 15459664
(3R)-4-[[(3S)-2,2-dimethyl-4-oxopentan-3-yl]amino]-4-oxo-3-(3-pyridin-4-ylpyrrol-1-yl)butanoic acid
CID 59877371
4-[4-methylpentanoyl-[[(2S)-4-oxo-4-phenylmethoxy-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoyl]amino]amino]benzoic acid
CID 70097211
methyl 4-[[4-methyl-5-[[(2R)-4-oxo-4-phenylmethoxy-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoyl]amino]pentanoyl]amino]benzoate
CID 70114094
2-amino-3-methoxy-N-(1-phenyl-2-phenylmethoxyethyl)propanamide;hydrochloride
CID 120990600

Frequently Asked Questions

What is the IUPAC name of benzyl 4-oxo-4-[(1-phenyl-2-phenylmethoxycarbonyloxyethyl)amino]-3-[3-(4-pyridin-4-ylphenyl)pyrrol-1-yl]butanoate?
The IUPAC name of benzyl 4-oxo-4-[(1-phenyl-2-phenylmethoxycarbonyloxyethyl)amino]-3-[3-(4-pyridin-4-ylphenyl)pyrrol-1-yl]butanoate (CID 18341478) is benzyl 4-oxo-4-[(1-phenyl-2-phenylmethoxycarbonyloxyethyl)amino]-3-[3-(4-pyridin-4-ylphenyl)pyrrol-1-yl]butanoate.
What is the SMILES notation for benzyl 4-oxo-4-[(1-phenyl-2-phenylmethoxycarbonyloxyethyl)amino]-3-[3-(4-pyridin-4-ylphenyl)pyrrol-1-yl]butanoate?
The canonical SMILES for benzyl 4-oxo-4-[(1-phenyl-2-phenylmethoxycarbonyloxyethyl)amino]-3-[3-(4-pyridin-4-ylphenyl)pyrrol-1-yl]butanoate is O=C(CC(C(=O)NC(COC(=O)OCc1ccccc1)c1ccccc1)n1ccc(-c2ccc(-c3ccncc3)cc2)c1)OCc1ccccc1.
What is the InChIKey of benzyl 4-oxo-4-[(1-phenyl-2-phenylmethoxycarbonyloxyethyl)amino]-3-[3-(4-pyridin-4-ylphenyl)pyrrol-1-yl]butanoate?
The InChIKey is BBBXDXCCIQECKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H37N3O6/c46-40(49-28-31-10-4-1-5-11-31)26-39(45-25-22-37(27-45)34-18-16-33(17-19-34)35-20-23-43-24-21-35)41(47)44-38(36-14-8-3-9-15-36)30-51-42(48)50-29-32-12-6-2-7-13-32/h1-25,27,38-39H,26,28-30H2,(H,44,47).
What are the key properties of benzyl 4-oxo-4-[(1-phenyl-2-phenylmethoxycarbonyloxyethyl)amino]-3-[3-(4-pyridin-4-ylphenyl)pyrrol-1-yl]butanoate?
benzyl 4-oxo-4-[(1-phenyl-2-phenylmethoxycarbonyloxyethyl)amino]-3-[3-(4-pyridin-4-ylphenyl)pyrrol-1-yl]butanoate has a molecular weight of 679.77 g/mol, XLogP of 8.10, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-oxo-4-[(1-phenyl-2-phenylmethoxycarbonyloxyethyl)amino]-3-[3-(4-pyridin-4-ylphenyl)pyrrol-1-yl]butanoate is sourced from PubChem (CID 18341478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).