(2S)-2-[[2-[cyclohexyl(methyl)amino]quinazolin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid

C27H33N5O4 — CID 53317680

IUPAC(2S)-2-[[2-[cyclohexyl(methyl)amino]quinazolin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
SMILESCN(C)C(=O)Oc1ccc(C[C@H](Nc2nc(N(C)C3CCCCC3)nc3ccccc23)C(=O)O)cc1
InChIInChI=1S/C27H33N5O4/c1-31(2)27(35)36-20-15-13-18(14-16-20)17-23(25(33)34)28-24-21-11-7-8-12-22(21)29-26(30-24)32(3)19-9-5-4-6-10-19/h7-8,11-16,19,23H,4-6,9-10,17H2,1-3H3,(H,33,34)(H,28,29,30)/t23-/m0/s1
InChIKeyJSQYTWAPRPJKPW-QHCPKHFHSA-N
MW491.59 g/mol
LogP4.57
Rot. Bonds8

About (2S)-2-[[2-[cyclohexyl(methyl)amino]quinazolin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid

(2S)-2-[[2-[cyclohexyl(methyl)amino]quinazolin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid (PubChem CID 53317680) has the molecular formula C27H33N5O4 and a molecular weight of 491.59 g/mol. Its IUPAC name is (2S)-2-[[2-[cyclohexyl(methyl)amino]quinazolin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[cyclohexyl(methyl)amino]quinazolin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
PubChem CID53317680
Molecular FormulaC27H33N5O4
Molecular Weight491.59 g/mol
Exact Mass491.25
IUPAC Name(2S)-2-[[2-[cyclohexyl(methyl)amino]quinazolin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
SMILESCN(C)C(=O)Oc1ccc(C[C@H](Nc2nc(N(C)C3CCCCC3)nc3ccccc23)C(=O)O)cc1
InChIInChI=1S/C27H33N5O4/c1-31(2)27(35)36-20-15-13-18(14-16-20)17-23(25(33)34)28-24-21-11-7-8-12-22(21)29-26(30-24)32(3)19-9-5-4-6-10-19/h7-8,11-16,19,23H,4-6,9-10,17H2,1-3H3,(H,33,34)(H,28,29,30)/t23-/m0/s1
InChIKeyJSQYTWAPRPJKPW-QHCPKHFHSA-N
XLogP4.57
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[cyclohexyl(methyl)amino]quinazolin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[2-[cyclohexyl(methyl)amino]quinazolin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid (CID 53317680) is (2S)-2-[[2-[cyclohexyl(methyl)amino]quinazolin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-[cyclohexyl(methyl)amino]quinazolin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[2-[cyclohexyl(methyl)amino]quinazolin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid is CN(C)C(=O)Oc1ccc(C[C@H](Nc2nc(N(C)C3CCCCC3)nc3ccccc23)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[2-[cyclohexyl(methyl)amino]quinazolin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
The InChIKey is JSQYTWAPRPJKPW-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H33N5O4/c1-31(2)27(35)36-20-15-13-18(14-16-20)17-23(25(33)34)28-24-21-11-7-8-12-22(21)29-26(30-24)32(3)19-9-5-4-6-10-19/h7-8,11-16,19,23H,4-6,9-10,17H2,1-3H3,(H,33,34)(H,28,29,30)/t23-/m0/s1.
What are the key properties of (2S)-2-[[2-[cyclohexyl(methyl)amino]quinazolin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
(2S)-2-[[2-[cyclohexyl(methyl)amino]quinazolin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid has a molecular weight of 491.59 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[cyclohexyl(methyl)amino]quinazolin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid is sourced from PubChem (CID 53317680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).