dimethyl (2S)-2-[[(2R)-1-(4-methylquinazolin-2-yl)pyrrolidine-2-carbonyl]amino]pentanedioate

C21H26N4O5 — CID 42274019

IUPACdimethyl (2S)-2-[[(2R)-1-(4-methylquinazolin-2-yl)pyrrolidine-2-carbonyl]amino]pentanedioate
SMILESCOC(=O)CC[C@H](NC(=O)[C@H]1CCCN1c1nc(C)c2ccccc2n1)C(=O)OC
InChIInChI=1S/C21H26N4O5/c1-13-14-7-4-5-8-15(14)24-21(22-13)25-12-6-9-17(25)19(27)23-16(20(28)30-3)10-11-18(26)29-2/h4-5,7-8,16-17H,6,9-12H2,1-3H3,(H,23,27)/t16-,17+/m0/s1
InChIKeyYQEOXYIOQYNUPI-DLBZAZTESA-N
MW414.46 g/mol
LogP1.52
Rot. Bonds7

About dimethyl (2S)-2-[[(2R)-1-(4-methylquinazolin-2-yl)pyrrolidine-2-carbonyl]amino]pentanedioate

dimethyl (2S)-2-[[(2R)-1-(4-methylquinazolin-2-yl)pyrrolidine-2-carbonyl]amino]pentanedioate (PubChem CID 42274019) has the molecular formula C21H26N4O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is dimethyl (2S)-2-[[(2R)-1-(4-methylquinazolin-2-yl)pyrrolidine-2-carbonyl]amino]pentanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-[[(2R)-1-(4-methylquinazolin-2-yl)pyrrolidine-2-carbonyl]amino]pentanedioate
PubChem CID42274019
Molecular FormulaC21H26N4O5
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Namedimethyl (2S)-2-[[(2R)-1-(4-methylquinazolin-2-yl)pyrrolidine-2-carbonyl]amino]pentanedioate
SMILESCOC(=O)CC[C@H](NC(=O)[C@H]1CCCN1c1nc(C)c2ccccc2n1)C(=O)OC
InChIInChI=1S/C21H26N4O5/c1-13-14-7-4-5-8-15(14)24-21(22-13)25-12-6-9-17(25)19(27)23-16(20(28)30-3)10-11-18(26)29-2/h4-5,7-8,16-17H,6,9-12H2,1-3H3,(H,23,27)/t16-,17+/m0/s1
InChIKeyYQEOXYIOQYNUPI-DLBZAZTESA-N
XLogP1.52
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl (2S)-2-[[(2S)-1-(6-methoxy-4-methylquinazolin-2-yl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate
CID 42320951
N,N-dimethyl-1-(4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide
CID 45209149
methyl 3-hydroxy-2-[(1-pyrimidin-2-ylpyrrolidine-2-carbonyl)amino]propanoate
CID 43623563
N-(6-hydroxy-6-methylheptan-2-yl)-1-(6-methoxy-4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide
CID 45173816
N-[(5-chlorothiophen-2-yl)methyl]-1-(4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide
CID 45177780
1-(4-methylquinazolin-2-yl)-N-(spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-ylmethyl)pyrrolidine-2-carboxamide
CID 45212282
2-azabicyclo[2.2.1]heptan-2-yl-[1-(4-methylquinazolin-2-yl)pyrrolidin-2-yl]methanone
CID 45217025
[4-[(1R)-1-hydroxy-2-phenylethyl]piperidin-1-yl]-[(2R)-1-(4-methylquinazolin-2-yl)pyrrolidin-2-yl]methanone
CID 51901047
methyl (2S)-1-[4-(benzylamino)quinazolin-2-yl]pyrrolidine-2-carboxylate
CID 140558382
diethyl 2-[[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carbonyl]amino]propanedioate
CID 99903586
(2R)-1-(4-phenylquinazolin-2-yl)pyrrolidine-2-carboxamide
CID 34039994
dimethyl (2S)-2-[[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]pentanedioate
CID 44612802

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-[[(2R)-1-(4-methylquinazolin-2-yl)pyrrolidine-2-carbonyl]amino]pentanedioate?
The IUPAC name of dimethyl (2S)-2-[[(2R)-1-(4-methylquinazolin-2-yl)pyrrolidine-2-carbonyl]amino]pentanedioate (CID 42274019) is dimethyl (2S)-2-[[(2R)-1-(4-methylquinazolin-2-yl)pyrrolidine-2-carbonyl]amino]pentanedioate.
What is the SMILES notation for dimethyl (2S)-2-[[(2R)-1-(4-methylquinazolin-2-yl)pyrrolidine-2-carbonyl]amino]pentanedioate?
The canonical SMILES for dimethyl (2S)-2-[[(2R)-1-(4-methylquinazolin-2-yl)pyrrolidine-2-carbonyl]amino]pentanedioate is COC(=O)CC[C@H](NC(=O)[C@H]1CCCN1c1nc(C)c2ccccc2n1)C(=O)OC.
What is the InChIKey of dimethyl (2S)-2-[[(2R)-1-(4-methylquinazolin-2-yl)pyrrolidine-2-carbonyl]amino]pentanedioate?
The InChIKey is YQEOXYIOQYNUPI-DLBZAZTESA-N. The full InChI is InChI=1S/C21H26N4O5/c1-13-14-7-4-5-8-15(14)24-21(22-13)25-12-6-9-17(25)19(27)23-16(20(28)30-3)10-11-18(26)29-2/h4-5,7-8,16-17H,6,9-12H2,1-3H3,(H,23,27)/t16-,17+/m0/s1.
What are the key properties of dimethyl (2S)-2-[[(2R)-1-(4-methylquinazolin-2-yl)pyrrolidine-2-carbonyl]amino]pentanedioate?
dimethyl (2S)-2-[[(2R)-1-(4-methylquinazolin-2-yl)pyrrolidine-2-carbonyl]amino]pentanedioate has a molecular weight of 414.46 g/mol, XLogP of 1.52, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-[[(2R)-1-(4-methylquinazolin-2-yl)pyrrolidine-2-carbonyl]amino]pentanedioate is sourced from PubChem (CID 42274019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).