diethyl (2S)-2-[[4-[[(2-amino-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate

C25H29N5O6 — CID 136502405

IUPACdiethyl (2S)-2-[[4-[[(2-amino-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1ccc(CNc2ccc3nc(N)[nH]c(=O)c3c2)cc1)C(=O)OCC
InChIInChI=1S/C25H29N5O6/c1-3-35-21(31)12-11-20(24(34)36-4-2)28-22(32)16-7-5-15(6-8-16)14-27-17-9-10-19-18(13-17)23(33)30-25(26)29-19/h5-10,13,20,27H,3-4,11-12,14H2,1-2H3,(H,28,32)(H3,26,29,30,33)/t20-/m0/s1
InChIKeySMXGSJAMTSZKBA-FQEVSTJZSA-N
MW495.54 g/mol
LogP2.12
Rot. Bonds11

About diethyl (2S)-2-[[4-[[(2-amino-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate

diethyl (2S)-2-[[4-[[(2-amino-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate (PubChem CID 136502405) has the molecular formula C25H29N5O6 and a molecular weight of 495.54 g/mol. Its IUPAC name is diethyl (2S)-2-[[4-[[(2-amino-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-[[4-[[(2-amino-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate
PubChem CID136502405
Molecular FormulaC25H29N5O6
Molecular Weight495.54 g/mol
Exact Mass495.21
IUPAC Namediethyl (2S)-2-[[4-[[(2-amino-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1ccc(CNc2ccc3nc(N)[nH]c(=O)c3c2)cc1)C(=O)OCC
InChIInChI=1S/C25H29N5O6/c1-3-35-21(31)12-11-20(24(34)36-4-2)28-22(32)16-7-5-15(6-8-16)14-27-17-9-10-19-18(13-17)23(33)30-25(26)29-19/h5-10,13,20,27H,3-4,11-12,14H2,1-2H3,(H,28,32)(H3,26,29,30,33)/t20-/m0/s1
InChIKeySMXGSJAMTSZKBA-FQEVSTJZSA-N
XLogP2.12
TPSA165.50 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze diethyl (2S)-2-[[4-[[(2-amino-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-[[4-[[(2-amino-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate?
The IUPAC name of diethyl (2S)-2-[[4-[[(2-amino-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate (CID 136502405) is diethyl (2S)-2-[[4-[[(2-amino-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate.
What is the SMILES notation for diethyl (2S)-2-[[4-[[(2-amino-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate?
The canonical SMILES for diethyl (2S)-2-[[4-[[(2-amino-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate is CCOC(=O)CC[C@H](NC(=O)c1ccc(CNc2ccc3nc(N)[nH]c(=O)c3c2)cc1)C(=O)OCC.
What is the InChIKey of diethyl (2S)-2-[[4-[[(2-amino-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate?
The InChIKey is SMXGSJAMTSZKBA-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H29N5O6/c1-3-35-21(31)12-11-20(24(34)36-4-2)28-22(32)16-7-5-15(6-8-16)14-27-17-9-10-19-18(13-17)23(33)30-25(26)29-19/h5-10,13,20,27H,3-4,11-12,14H2,1-2H3,(H,28,32)(H3,26,29,30,33)/t20-/m0/s1.
What are the key properties of diethyl (2S)-2-[[4-[[(2-amino-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate?
diethyl (2S)-2-[[4-[[(2-amino-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate has a molecular weight of 495.54 g/mol, XLogP of 2.12, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-[[4-[[(2-amino-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate is sourced from PubChem (CID 136502405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).