benzyl 5-[2,4-dioxo-1-(phenylmethoxymethyl)quinazolin-3-yl]-2-[(4-phenoxyphenyl)sulfonylamino]pentanoate

C40H37N3O8S — CID 18753551

IUPACbenzyl 5-[2,4-dioxo-1-(phenylmethoxymethyl)quinazolin-3-yl]-2-[(4-phenoxyphenyl)sulfonylamino]pentanoate
SMILESO=C(OCc1ccccc1)C(CCCn1c(=O)c2ccccc2n(COCc2ccccc2)c1=O)NS(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C40H37N3O8S/c44-38-35-19-10-11-21-37(35)43(29-49-27-30-13-4-1-5-14-30)40(46)42(38)26-12-20-36(39(45)50-28-31-15-6-2-7-16-31)41-52(47,48)34-24-22-33(23-25-34)51-32-17-8-3-9-18-32/h1-11,13-19,21-25,36,41H,12,20,26-29H2
InChIKeyMOFULTYMUVLNDU-UHFFFAOYSA-N
MW719.82 g/mol
LogP6.00
Rot. Bonds16

About benzyl 5-[2,4-dioxo-1-(phenylmethoxymethyl)quinazolin-3-yl]-2-[(4-phenoxyphenyl)sulfonylamino]pentanoate

benzyl 5-[2,4-dioxo-1-(phenylmethoxymethyl)quinazolin-3-yl]-2-[(4-phenoxyphenyl)sulfonylamino]pentanoate (PubChem CID 18753551) has the molecular formula C40H37N3O8S and a molecular weight of 719.82 g/mol. Its IUPAC name is benzyl 5-[2,4-dioxo-1-(phenylmethoxymethyl)quinazolin-3-yl]-2-[(4-phenoxyphenyl)sulfonylamino]pentanoate.

Molecular Properties

Compound Namebenzyl 5-[2,4-dioxo-1-(phenylmethoxymethyl)quinazolin-3-yl]-2-[(4-phenoxyphenyl)sulfonylamino]pentanoate
PubChem CID18753551
Molecular FormulaC40H37N3O8S
Molecular Weight719.82 g/mol
Exact Mass719.23
IUPAC Namebenzyl 5-[2,4-dioxo-1-(phenylmethoxymethyl)quinazolin-3-yl]-2-[(4-phenoxyphenyl)sulfonylamino]pentanoate
SMILESO=C(OCc1ccccc1)C(CCCn1c(=O)c2ccccc2n(COCc2ccccc2)c1=O)NS(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C40H37N3O8S/c44-38-35-19-10-11-21-37(35)43(29-49-27-30-13-4-1-5-14-30)40(46)42(38)26-12-20-36(39(45)50-28-31-15-6-2-7-16-31)41-52(47,48)34-24-22-33(23-25-34)51-32-17-8-3-9-18-32/h1-11,13-19,21-25,36,41H,12,20,26-29H2
InChIKeyMOFULTYMUVLNDU-UHFFFAOYSA-N
XLogP6.00
TPSA134.93 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.82
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

benzyl 5-[2,4-dioxo-1-(phenylmethoxymethyl)quinazolin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 18753529
4-[2,4-dioxo-1-(phenylmethoxymethyl)quinazolin-3-yl]-2-[methyl-(4-phenoxyphenyl)sulfonylamino]butanoic acid
CID 18753587
amino (2R)-5-(diaminomethylideneamino)-2-[(4-phenoxyphenyl)sulfonylamino]pentanoate
CID 67562975
benzyl (2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 12819533
benzyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 175919249
9-(phenylmethoxymethyl)carbazole
CID 2227531
benzyl N-[(5S)-6-chloro-5-[(4-methylphenyl)sulfonylamino]-6-oxohexyl]carbamate
CID 14082524
benzyl 3-hydroxy-4-[(4-phenoxyphenyl)sulfonylamino]pyrrolidine-1-carboxylate
CID 68561745
(2R)-4-benzylimino-2-[(4-methoxyphenyl)sulfonylamino]-4-phenylmethoxybutanoic acid
CID 70086738
(2R)-N-hydroxy-2-[(4-phenoxyphenyl)sulfonylamino]-3-pyridin-3-ylpropanamide
CID 10216362
methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 2496939
dimethyl (2R)-2-[(6-phenylmethoxynaphthalen-2-yl)sulfonylamino]pentanedioate
CID 25158678

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[2,4-dioxo-1-(phenylmethoxymethyl)quinazolin-3-yl]-2-[(4-phenoxyphenyl)sulfonylamino]pentanoate?
The IUPAC name of benzyl 5-[2,4-dioxo-1-(phenylmethoxymethyl)quinazolin-3-yl]-2-[(4-phenoxyphenyl)sulfonylamino]pentanoate (CID 18753551) is benzyl 5-[2,4-dioxo-1-(phenylmethoxymethyl)quinazolin-3-yl]-2-[(4-phenoxyphenyl)sulfonylamino]pentanoate.
What is the SMILES notation for benzyl 5-[2,4-dioxo-1-(phenylmethoxymethyl)quinazolin-3-yl]-2-[(4-phenoxyphenyl)sulfonylamino]pentanoate?
The canonical SMILES for benzyl 5-[2,4-dioxo-1-(phenylmethoxymethyl)quinazolin-3-yl]-2-[(4-phenoxyphenyl)sulfonylamino]pentanoate is O=C(OCc1ccccc1)C(CCCn1c(=O)c2ccccc2n(COCc2ccccc2)c1=O)NS(=O)(=O)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of benzyl 5-[2,4-dioxo-1-(phenylmethoxymethyl)quinazolin-3-yl]-2-[(4-phenoxyphenyl)sulfonylamino]pentanoate?
The InChIKey is MOFULTYMUVLNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37N3O8S/c44-38-35-19-10-11-21-37(35)43(29-49-27-30-13-4-1-5-14-30)40(46)42(38)26-12-20-36(39(45)50-28-31-15-6-2-7-16-31)41-52(47,48)34-24-22-33(23-25-34)51-32-17-8-3-9-18-32/h1-11,13-19,21-25,36,41H,12,20,26-29H2.
What are the key properties of benzyl 5-[2,4-dioxo-1-(phenylmethoxymethyl)quinazolin-3-yl]-2-[(4-phenoxyphenyl)sulfonylamino]pentanoate?
benzyl 5-[2,4-dioxo-1-(phenylmethoxymethyl)quinazolin-3-yl]-2-[(4-phenoxyphenyl)sulfonylamino]pentanoate has a molecular weight of 719.82 g/mol, XLogP of 6.00, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[2,4-dioxo-1-(phenylmethoxymethyl)quinazolin-3-yl]-2-[(4-phenoxyphenyl)sulfonylamino]pentanoate is sourced from PubChem (CID 18753551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).