(2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methyl-methylamino]benzoyl]amino]-6-methyl-5-oxoheptanoic acid

C25H30N6O4 — CID 164762887

IUPAC(2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methyl-methylamino]benzoyl]amino]-6-methyl-5-oxoheptanoic acid
SMILESCC(C)C(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2ccc3nc(N)nc(N)c3c2)cc1)C(=O)O
InChIInChI=1S/C25H30N6O4/c1-14(2)21(32)11-10-20(24(34)35)28-23(33)16-5-7-17(8-6-16)31(3)13-15-4-9-19-18(12-15)22(26)30-25(27)29-19/h4-9,12,14,20H,10-11,13H2,1-3H3,(H,28,33)(H,34,35)(H4,26,27,29,30)/t20-/m0/s1
InChIKeyKDBGNJDLWWUGBB-FQEVSTJZSA-N
MW478.55 g/mol
LogP2.62
Rot. Bonds10

About (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methyl-methylamino]benzoyl]amino]-6-methyl-5-oxoheptanoic acid

(2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methyl-methylamino]benzoyl]amino]-6-methyl-5-oxoheptanoic acid (PubChem CID 164762887) has the molecular formula C25H30N6O4 and a molecular weight of 478.55 g/mol. Its IUPAC name is (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methyl-methylamino]benzoyl]amino]-6-methyl-5-oxoheptanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methyl-methylamino]benzoyl]amino]-6-methyl-5-oxoheptanoic acid
PubChem CID164762887
Molecular FormulaC25H30N6O4
Molecular Weight478.55 g/mol
Exact Mass478.23
IUPAC Name(2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methyl-methylamino]benzoyl]amino]-6-methyl-5-oxoheptanoic acid
SMILESCC(C)C(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2ccc3nc(N)nc(N)c3c2)cc1)C(=O)O
InChIInChI=1S/C25H30N6O4/c1-14(2)21(32)11-10-20(24(34)35)28-23(33)16-5-7-17(8-6-16)31(3)13-15-4-9-19-18(12-15)22(26)30-25(27)29-19/h4-9,12,14,20H,10-11,13H2,1-3H3,(H,28,33)(H,34,35)(H4,26,27,29,30)/t20-/m0/s1
InChIKeyKDBGNJDLWWUGBB-FQEVSTJZSA-N
XLogP2.62
TPSA164.53 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methyl-methylamino]benzoyl]amino]-6-methyl-5-oxoheptanoic acid with MolForge

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Related Compounds

(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid
CID 102388123
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;hydrochloride
CID 18185873
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-(ethylamino)-5-oxopentanoic acid
CID 58019692
dimethyl (2R)-2-[[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate
CID 44570511
carbamic acid;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 90220552
carbamic acid;2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 90220553
(2S)-2-[[4-[(2,4-diamino-5-propylpyrido[2,3-d]pyrimidin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 10255227
2-[[4-[(2,4-diaminopyrido[2,3-d]pyrimidin-6-yl)methyl-ethenylamino]benzoyl]amino]pentanedioic acid
CID 153073805
(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid
CID 102026478
(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid
CID 102026477
(2S)-5-(butylamino)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid
CID 165342272
2-[[5-(1-carboxytridecylamino)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoyl]amino]tetradecanoic acid
CID 10677192

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methyl-methylamino]benzoyl]amino]-6-methyl-5-oxoheptanoic acid?
The IUPAC name of (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methyl-methylamino]benzoyl]amino]-6-methyl-5-oxoheptanoic acid (CID 164762887) is (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methyl-methylamino]benzoyl]amino]-6-methyl-5-oxoheptanoic acid.
What is the SMILES notation for (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methyl-methylamino]benzoyl]amino]-6-methyl-5-oxoheptanoic acid?
The canonical SMILES for (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methyl-methylamino]benzoyl]amino]-6-methyl-5-oxoheptanoic acid is CC(C)C(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2ccc3nc(N)nc(N)c3c2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methyl-methylamino]benzoyl]amino]-6-methyl-5-oxoheptanoic acid?
The InChIKey is KDBGNJDLWWUGBB-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H30N6O4/c1-14(2)21(32)11-10-20(24(34)35)28-23(33)16-5-7-17(8-6-16)31(3)13-15-4-9-19-18(12-15)22(26)30-25(27)29-19/h4-9,12,14,20H,10-11,13H2,1-3H3,(H,28,33)(H,34,35)(H4,26,27,29,30)/t20-/m0/s1.
What are the key properties of (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methyl-methylamino]benzoyl]amino]-6-methyl-5-oxoheptanoic acid?
(2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methyl-methylamino]benzoyl]amino]-6-methyl-5-oxoheptanoic acid has a molecular weight of 478.55 g/mol, XLogP of 2.62, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methyl-methylamino]benzoyl]amino]-6-methyl-5-oxoheptanoic acid is sourced from PubChem (CID 164762887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).