(2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-3-methylbutanoic acid

C26H28N4O4 — CID 135992522

IUPAC(2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-3-methylbutanoic acid
SMILESC#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1C)c1ccc(C(=O)N[C@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C26H28N4O4/c1-6-11-30(14-19-13-21-22(12-16(19)4)27-17(5)28-25(21)32)20-9-7-18(8-10-20)24(31)29-23(15(2)3)26(33)34/h1,7-10,12-13,15,23H,11,14H2,2-5H3,(H,29,31)(H,33,34)(H,27,28,32)/t23-/m0/s1
InChIKeyUHRQOWXRALOHBO-QHCPKHFHSA-N
MW460.53 g/mol
LogP3.02
Rot. Bonds8

About (2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-3-methylbutanoic acid

(2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-3-methylbutanoic acid (PubChem CID 135992522) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is (2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-3-methylbutanoic acid
PubChem CID135992522
Molecular FormulaC26H28N4O4
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC Name(2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-3-methylbutanoic acid
SMILESC#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1C)c1ccc(C(=O)N[C@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C26H28N4O4/c1-6-11-30(14-19-13-21-22(12-16(19)4)27-17(5)28-25(21)32)20-9-7-18(8-10-20)24(31)29-23(15(2)3)26(33)34/h1,7-10,12-13,15,23H,11,14H2,2-5H3,(H,29,31)(H,33,34)(H,27,28,32)/t23-/m0/s1
InChIKeyUHRQOWXRALOHBO-QHCPKHFHSA-N
XLogP3.02
TPSA115.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-3-methylbutanoic acid 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 (2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-3-methylbutanoic acid (CID 135992522) is (2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-3-methylbutanoic acid is C#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1C)c1ccc(C(=O)N[C@H](C(=O)O)C(C)C)cc1.
What is the InChIKey of (2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-3-methylbutanoic acid?
The InChIKey is UHRQOWXRALOHBO-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H28N4O4/c1-6-11-30(14-19-13-21-22(12-16(19)4)27-17(5)28-25(21)32)20-9-7-18(8-10-20)24(31)29-23(15(2)3)26(33)34/h1,7-10,12-13,15,23H,11,14H2,2-5H3,(H,29,31)(H,33,34)(H,27,28,32)/t23-/m0/s1.
What are the key properties of (2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-3-methylbutanoic acid has a molecular weight of 460.53 g/mol, XLogP of 3.02, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 135992522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).