methyl (3S)-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoate

C31H33N3O4 — CID 139579959

IUPACmethyl (3S)-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoate
SMILESCOC(=O)C[C@H](NC(=O)[C@H](CC(C)C)n1cnc2ccccc2c1=O)c1cccc(-c2ccccc2C)c1
InChIInChI=1S/C31H33N3O4/c1-20(2)16-28(34-19-32-26-15-8-7-14-25(26)31(34)37)30(36)33-27(18-29(35)38-4)23-12-9-11-22(17-23)24-13-6-5-10-21(24)3/h5-15,17,19-20,27-28H,16,18H2,1-4H3,(H,33,36)/t27-,28-/m0/s1
InChIKeyKCNADBBIPHHTCP-NSOVKSMOSA-N
MW511.62 g/mol
LogP5.38
Rot. Bonds9

About methyl (3S)-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoate

methyl (3S)-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoate (PubChem CID 139579959) has the molecular formula C31H33N3O4 and a molecular weight of 511.62 g/mol. Its IUPAC name is methyl (3S)-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoate
PubChem CID139579959
Molecular FormulaC31H33N3O4
Molecular Weight511.62 g/mol
Exact Mass511.25
IUPAC Namemethyl (3S)-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoate
SMILESCOC(=O)C[C@H](NC(=O)[C@H](CC(C)C)n1cnc2ccccc2c1=O)c1cccc(-c2ccccc2C)c1
InChIInChI=1S/C31H33N3O4/c1-20(2)16-28(34-19-32-26-15-8-7-14-25(26)31(34)37)30(36)33-27(18-29(35)38-4)23-12-9-11-22(17-23)24-13-6-5-10-21(24)3/h5-15,17,19-20,27-28H,16,18H2,1-4H3,(H,33,36)/t27-,28-/m0/s1
InChIKeyKCNADBBIPHHTCP-NSOVKSMOSA-N
XLogP5.38
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.62
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoate?
The IUPAC name of methyl (3S)-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoate (CID 139579959) is methyl (3S)-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoate.
What is the SMILES notation for methyl (3S)-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoate?
The canonical SMILES for methyl (3S)-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoate is COC(=O)C[C@H](NC(=O)[C@H](CC(C)C)n1cnc2ccccc2c1=O)c1cccc(-c2ccccc2C)c1.
What is the InChIKey of methyl (3S)-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoate?
The InChIKey is KCNADBBIPHHTCP-NSOVKSMOSA-N. The full InChI is InChI=1S/C31H33N3O4/c1-20(2)16-28(34-19-32-26-15-8-7-14-25(26)31(34)37)30(36)33-27(18-29(35)38-4)23-12-9-11-22(17-23)24-13-6-5-10-21(24)3/h5-15,17,19-20,27-28H,16,18H2,1-4H3,(H,33,36)/t27-,28-/m0/s1.
What are the key properties of methyl (3S)-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoate?
methyl (3S)-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoate has a molecular weight of 511.62 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoate is sourced from PubChem (CID 139579959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).