methyl (2S)-2-[[(2S)-1-(6-methoxy-4-methylquinazolin-2-yl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate

C21H28N4O4 — CID 42320951

IUPACmethyl (2S)-2-[[(2S)-1-(6-methoxy-4-methylquinazolin-2-yl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@@H]1CCCN1c1nc(C)c2cc(OC)ccc2n1)C(C)C
InChIInChI=1S/C21H28N4O4/c1-12(2)18(20(27)29-5)24-19(26)17-7-6-10-25(17)21-22-13(3)15-11-14(28-4)8-9-16(15)23-21/h8-9,11-12,17-18H,6-7,10H2,1-5H3,(H,24,26)/t17-,18-/m0/s1
InChIKeyNKZUNVRDSKTJGB-ROUUACIJSA-N
MW400.48 g/mol
LogP2.23
Rot. Bonds6

About methyl (2S)-2-[[(2S)-1-(6-methoxy-4-methylquinazolin-2-yl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate

methyl (2S)-2-[[(2S)-1-(6-methoxy-4-methylquinazolin-2-yl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate (PubChem CID 42320951) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-1-(6-methoxy-4-methylquinazolin-2-yl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-1-(6-methoxy-4-methylquinazolin-2-yl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate
PubChem CID42320951
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Namemethyl (2S)-2-[[(2S)-1-(6-methoxy-4-methylquinazolin-2-yl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@@H]1CCCN1c1nc(C)c2cc(OC)ccc2n1)C(C)C
InChIInChI=1S/C21H28N4O4/c1-12(2)18(20(27)29-5)24-19(26)17-7-6-10-25(17)21-22-13(3)15-11-14(28-4)8-9-16(15)23-21/h8-9,11-12,17-18H,6-7,10H2,1-5H3,(H,24,26)/t17-,18-/m0/s1
InChIKeyNKZUNVRDSKTJGB-ROUUACIJSA-N
XLogP2.23
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-2-[[(2S)-1-(6-methoxy-4-methylquinazolin-2-yl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate with MolForge

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Related Compounds

N-(6-hydroxy-6-methylheptan-2-yl)-1-(6-methoxy-4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide
CID 45173816
dimethyl (2S)-2-[[(2R)-1-(4-methylquinazolin-2-yl)pyrrolidine-2-carbonyl]amino]pentanedioate
CID 42274019
1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxamide
CID 118754407
methyl 2-[[1-(6-methoxy-4-methylquinazolin-2-yl)piperidin-4-yl]amino]-4-methylsulfanylbutanoate
CID 126463580
1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-4-carboxylic acid
CID 118759012
[1-(6-ethoxy-4-methylquinazolin-2-yl)pyrrolidin-2-yl]-(4-phenylmethoxypiperidin-1-yl)methanone
CID 118757583
[1-(6-fluoro-4-methylquinazolin-2-yl)pyrrolidin-2-yl]-(1,2-oxazolidin-2-yl)methanone
CID 45210473
(2R)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-[(2S)-3-methylbutan-2-yl]pyrrolidine-2-carboxamide
CID 7327020
(2R)-1-(6-ethoxy-4-methylquinazolin-2-yl)-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]pyrrolidine-2-carboxamide
CID 26281212
(3S)-4-hydroxy-3-[[(2S)-1-[(2S)-2-[(5-methoxy-2-methylbenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid
CID 143111069
methyl 3-methyl-2-[(1-methylsulfonylpiperidine-2-carbonyl)amino]butanoate
CID 43423217
(2R)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide
CID 7362003

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-1-(6-methoxy-4-methylquinazolin-2-yl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-1-(6-methoxy-4-methylquinazolin-2-yl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate (CID 42320951) is methyl (2S)-2-[[(2S)-1-(6-methoxy-4-methylquinazolin-2-yl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-1-(6-methoxy-4-methylquinazolin-2-yl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-1-(6-methoxy-4-methylquinazolin-2-yl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)[C@@H]1CCCN1c1nc(C)c2cc(OC)ccc2n1)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(2S)-1-(6-methoxy-4-methylquinazolin-2-yl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate?
The InChIKey is NKZUNVRDSKTJGB-ROUUACIJSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-12(2)18(20(27)29-5)24-19(26)17-7-6-10-25(17)21-22-13(3)15-11-14(28-4)8-9-16(15)23-21/h8-9,11-12,17-18H,6-7,10H2,1-5H3,(H,24,26)/t17-,18-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-1-(6-methoxy-4-methylquinazolin-2-yl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[(2S)-1-(6-methoxy-4-methylquinazolin-2-yl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate has a molecular weight of 400.48 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-1-(6-methoxy-4-methylquinazolin-2-yl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 42320951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).