5-[[(4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-4-cyclohexylbutanoyl]-methylamino]heptanoic acid

C32H44N4O4 — CID 68614595

IUPAC5-[[(4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-4-cyclohexylbutanoyl]-methylamino]heptanoic acid
SMILESCCC(CCCC(=O)O)N(C)C(=O)CC[C@@H](C1CCCCC1)N1Cc2cc(Oc3ccccc3)ccc2N=C1N
InChIInChI=1S/C32H44N4O4/c1-3-25(13-10-16-31(38)39)35(2)30(37)20-19-29(23-11-6-4-7-12-23)36-22-24-21-27(17-18-28(24)34-32(36)33)40-26-14-8-5-9-15-26/h5,8-9,14-15,17-18,21,23,25,29H,3-4,6-7,10-13,16,19-20,22H2,1-2H3,(H2,33,34)(H,38,39)/t25?,29-/m0/s1
InChIKeyYEFRSISWPKFCKT-QFCCLOIZSA-N
MW548.73 g/mol
LogP6.46
Rot. Bonds13

About 5-[[(4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-4-cyclohexylbutanoyl]-methylamino]heptanoic acid

5-[[(4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-4-cyclohexylbutanoyl]-methylamino]heptanoic acid (PubChem CID 68614595) has the molecular formula C32H44N4O4 and a molecular weight of 548.73 g/mol. Its IUPAC name is 5-[[(4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-4-cyclohexylbutanoyl]-methylamino]heptanoic acid.

Molecular Properties

Compound Name5-[[(4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-4-cyclohexylbutanoyl]-methylamino]heptanoic acid
PubChem CID68614595
Molecular FormulaC32H44N4O4
Molecular Weight548.73 g/mol
Exact Mass548.34
IUPAC Name5-[[(4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-4-cyclohexylbutanoyl]-methylamino]heptanoic acid
SMILESCCC(CCCC(=O)O)N(C)C(=O)CC[C@@H](C1CCCCC1)N1Cc2cc(Oc3ccccc3)ccc2N=C1N
InChIInChI=1S/C32H44N4O4/c1-3-25(13-10-16-31(38)39)35(2)30(37)20-19-29(23-11-6-4-7-12-23)36-22-24-21-27(17-18-28(24)34-32(36)33)40-26-14-8-5-9-15-26/h5,8-9,14-15,17-18,21,23,25,29H,3-4,6-7,10-13,16,19-20,22H2,1-2H3,(H2,33,34)(H,38,39)/t25?,29-/m0/s1
InChIKeyYEFRSISWPKFCKT-QFCCLOIZSA-N
XLogP6.46
TPSA108.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.73
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[[(4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-4-cyclohexylbutanoyl]-methylamino]heptanoic acid with MolForge

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Related Compounds

4-[[(4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-4-cyclohexylbutanoyl]-methylamino]cyclohexane-1-carboxylic acid
CID 58625078
4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-N-cyclohexyl-N-methyl-4-(oxan-4-yl)butanamide
CID 68627100
4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-4-cyclohexyl-N-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]butanamide
CID 67023485
3-[(1S)-1-cyclohexyl-4-[cyclohexyl-[(1-methylpyrazol-4-yl)methyl]amino]butyl]-6-phenoxy-4H-quinazolin-2-amine
CID 58443131
N-[(2R)-2-(2-amino-6-phenoxy-4H-quinazolin-3-yl)propyl]cyclohexanecarboxamide;methane
CID 160578498
3-[1-cyclohexyl-4-[cyclohexyl(1H-pyrazol-4-ylmethyl)amino]butyl]-6-phenoxy-4H-quinazolin-2-amine
CID 91506056
N-[2-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-1-cyclohexylethyl]cyclohexanecarboxamide
CID 76841965
(3R)-3-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-N-(4-cyanocyclohexyl)-N-methylbutanamide
CID 143181775
2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]-3-methyl-3-phenylbutanoic acid
CID 70412679
5-[1-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-2-phenylethyl]-N-cyclohexyl-1,3-oxazole-4-carboxamide
CID 58625137
4-[[4-(2-amino-6-phenoxy-4H-pyrido[3,4-d]pyrimidin-3-yl)-4-(oxan-4-yl)butanoyl]-(2-hydroxyethyl)amino]cyclohexane-1-carboxylic acid
CID 90987585
3-(2-amino-6-phenoxy-3,4-dihydroquinolin-3-yl)-N-cyclohexyl-N-methylpropanamide
CID 59428164

Frequently Asked Questions

What is the IUPAC name of 5-[[(4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-4-cyclohexylbutanoyl]-methylamino]heptanoic acid?
The IUPAC name of 5-[[(4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-4-cyclohexylbutanoyl]-methylamino]heptanoic acid (CID 68614595) is 5-[[(4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-4-cyclohexylbutanoyl]-methylamino]heptanoic acid.
What is the SMILES notation for 5-[[(4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-4-cyclohexylbutanoyl]-methylamino]heptanoic acid?
The canonical SMILES for 5-[[(4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-4-cyclohexylbutanoyl]-methylamino]heptanoic acid is CCC(CCCC(=O)O)N(C)C(=O)CC[C@@H](C1CCCCC1)N1Cc2cc(Oc3ccccc3)ccc2N=C1N.
What is the InChIKey of 5-[[(4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-4-cyclohexylbutanoyl]-methylamino]heptanoic acid?
The InChIKey is YEFRSISWPKFCKT-QFCCLOIZSA-N. The full InChI is InChI=1S/C32H44N4O4/c1-3-25(13-10-16-31(38)39)35(2)30(37)20-19-29(23-11-6-4-7-12-23)36-22-24-21-27(17-18-28(24)34-32(36)33)40-26-14-8-5-9-15-26/h5,8-9,14-15,17-18,21,23,25,29H,3-4,6-7,10-13,16,19-20,22H2,1-2H3,(H2,33,34)(H,38,39)/t25?,29-/m0/s1.
What are the key properties of 5-[[(4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-4-cyclohexylbutanoyl]-methylamino]heptanoic acid?
5-[[(4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-4-cyclohexylbutanoyl]-methylamino]heptanoic acid has a molecular weight of 548.73 g/mol, XLogP of 6.46, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-4-cyclohexylbutanoyl]-methylamino]heptanoic acid is sourced from PubChem (CID 68614595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).