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

C33H37N3O7 — CID 18753529

IUPACbenzyl 5-[2,4-dioxo-1-(phenylmethoxymethyl)quinazolin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCC(C)(C)OC(=O)NC(CCCn1c(=O)c2ccccc2n(COCc2ccccc2)c1=O)C(=O)OCc1ccccc1
InChIInChI=1S/C33H37N3O7/c1-33(2,3)43-31(39)34-27(30(38)42-22-25-15-8-5-9-16-25)18-12-20-35-29(37)26-17-10-11-19-28(26)36(32(35)40)23-41-21-24-13-6-4-7-14-24/h4-11,13-17,19,27H,12,18,20-23H2,1-3H3,(H,34,39)
InChIKeyCQPHOCJWROCNAK-UHFFFAOYSA-N
MW587.67 g/mol
LogP4.75
Rot. Bonds12

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

benzyl 5-[2,4-dioxo-1-(phenylmethoxymethyl)quinazolin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 18753529) has the molecular formula C33H37N3O7 and a molecular weight of 587.67 g/mol. Its IUPAC name is benzyl 5-[2,4-dioxo-1-(phenylmethoxymethyl)quinazolin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Namebenzyl 5-[2,4-dioxo-1-(phenylmethoxymethyl)quinazolin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID18753529
Molecular FormulaC33H37N3O7
Molecular Weight587.67 g/mol
Exact Mass587.26
IUPAC Namebenzyl 5-[2,4-dioxo-1-(phenylmethoxymethyl)quinazolin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCC(C)(C)OC(=O)NC(CCCn1c(=O)c2ccccc2n(COCc2ccccc2)c1=O)C(=O)OCc1ccccc1
InChIInChI=1S/C33H37N3O7/c1-33(2,3)43-31(39)34-27(30(38)42-22-25-15-8-5-9-16-25)18-12-20-35-29(37)26-17-10-11-19-28(26)36(32(35)40)23-41-21-24-13-6-4-7-14-24/h4-11,13-17,19,27H,12,18,20-23H2,1-3H3,(H,34,39)
InChIKeyCQPHOCJWROCNAK-UHFFFAOYSA-N
XLogP4.75
TPSA117.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.67
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze benzyl 5-[2,4-dioxo-1-(phenylmethoxymethyl)quinazolin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate with MolForge

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Related Compounds

dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 91157508
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 14420168
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
benzyl 5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;ethanol
CID 66769945
1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 51349741
benzyl (2S)-5-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 23258206
benzyl 2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 175137065
benzyl 4-(2,5-dihydroxypyrrol-1-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 91256902
benzyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate
CID 99658315
dimethyl (2R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 10742285
benzyl (2S)-5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 10250236

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[2,4-dioxo-1-(phenylmethoxymethyl)quinazolin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of benzyl 5-[2,4-dioxo-1-(phenylmethoxymethyl)quinazolin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 18753529) is benzyl 5-[2,4-dioxo-1-(phenylmethoxymethyl)quinazolin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for benzyl 5-[2,4-dioxo-1-(phenylmethoxymethyl)quinazolin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for benzyl 5-[2,4-dioxo-1-(phenylmethoxymethyl)quinazolin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is CC(C)(C)OC(=O)NC(CCCn1c(=O)c2ccccc2n(COCc2ccccc2)c1=O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 5-[2,4-dioxo-1-(phenylmethoxymethyl)quinazolin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is CQPHOCJWROCNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O7/c1-33(2,3)43-31(39)34-27(30(38)42-22-25-15-8-5-9-16-25)18-12-20-35-29(37)26-17-10-11-19-28(26)36(32(35)40)23-41-21-24-13-6-4-7-14-24/h4-11,13-17,19,27H,12,18,20-23H2,1-3H3,(H,34,39).
What are the key properties of benzyl 5-[2,4-dioxo-1-(phenylmethoxymethyl)quinazolin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
benzyl 5-[2,4-dioxo-1-(phenylmethoxymethyl)quinazolin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 587.67 g/mol, XLogP of 4.75, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[2,4-dioxo-1-(phenylmethoxymethyl)quinazolin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 18753529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).