(4S)-4-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-5-methoxy-2-methylidene-5-oxopentanoic acid

C24H25N5O5 — CID 67963921

IUPAC(4S)-4-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-5-methoxy-2-methylidene-5-oxopentanoic acid
SMILESC=C(C[C@H](NC(=O)c1ccc(CCc2ccc3nc(N)nc(N)c3c2)cc1)C(=O)OC)C(=O)O
InChIInChI=1S/C24H25N5O5/c1-13(22(31)32)11-19(23(33)34-2)27-21(30)16-8-5-14(6-9-16)3-4-15-7-10-18-17(12-15)20(25)29-24(26)28-18/h5-10,12,19H,1,3-4,11H2,2H3,(H,27,30)(H,31,32)(H4,25,26,28,29)/t19-/m0/s1
InChIKeyWCLIFNLKTJHQPY-IBGZPJMESA-N
MW463.49 g/mol
LogP1.88
Rot. Bonds9

About (4S)-4-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-5-methoxy-2-methylidene-5-oxopentanoic acid

(4S)-4-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-5-methoxy-2-methylidene-5-oxopentanoic acid (PubChem CID 67963921) has the molecular formula C24H25N5O5 and a molecular weight of 463.49 g/mol. Its IUPAC name is (4S)-4-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-5-methoxy-2-methylidene-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-5-methoxy-2-methylidene-5-oxopentanoic acid
PubChem CID67963921
Molecular FormulaC24H25N5O5
Molecular Weight463.49 g/mol
Exact Mass463.19
IUPAC Name(4S)-4-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-5-methoxy-2-methylidene-5-oxopentanoic acid
SMILESC=C(C[C@H](NC(=O)c1ccc(CCc2ccc3nc(N)nc(N)c3c2)cc1)C(=O)OC)C(=O)O
InChIInChI=1S/C24H25N5O5/c1-13(22(31)32)11-19(23(33)34-2)27-21(30)16-8-5-14(6-9-16)3-4-15-7-10-18-17(12-15)20(25)29-24(26)28-18/h5-10,12,19H,1,3-4,11H2,2H3,(H,27,30)(H,31,32)(H4,25,26,28,29)/t19-/m0/s1
InChIKeyWCLIFNLKTJHQPY-IBGZPJMESA-N
XLogP1.88
TPSA170.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-5-methoxy-2-methylidene-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-5-methoxy-2-methylidene-5-oxopentanoic acid (CID 67963921) is (4S)-4-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-5-methoxy-2-methylidene-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-5-methoxy-2-methylidene-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-5-methoxy-2-methylidene-5-oxopentanoic acid is C=C(C[C@H](NC(=O)c1ccc(CCc2ccc3nc(N)nc(N)c3c2)cc1)C(=O)OC)C(=O)O.
What is the InChIKey of (4S)-4-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-5-methoxy-2-methylidene-5-oxopentanoic acid?
The InChIKey is WCLIFNLKTJHQPY-IBGZPJMESA-N. The full InChI is InChI=1S/C24H25N5O5/c1-13(22(31)32)11-19(23(33)34-2)27-21(30)16-8-5-14(6-9-16)3-4-15-7-10-18-17(12-15)20(25)29-24(26)28-18/h5-10,12,19H,1,3-4,11H2,2H3,(H,27,30)(H,31,32)(H4,25,26,28,29)/t19-/m0/s1.
What are the key properties of (4S)-4-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-5-methoxy-2-methylidene-5-oxopentanoic acid?
(4S)-4-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-5-methoxy-2-methylidene-5-oxopentanoic acid has a molecular weight of 463.49 g/mol, XLogP of 1.88, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-5-methoxy-2-methylidene-5-oxopentanoic acid is sourced from PubChem (CID 67963921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).