methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-3-(1H-imidazol-5-yl)propanoate

C22H24N10O3 — CID 11798788

About methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-3-(1H-imidazol-5-yl)propanoate

methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-3-(1H-imidazol-5-yl)propanoate (PubChem CID 11798788) has the molecular formula C22H24N10O3 and a molecular weight of 476.50 g/mol. Its IUPAC name is methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-3-(1H-imidazol-5-yl)propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-3-(1H-imidazol-5-yl)propanoate
• PubChem CID: 11798788
• Molecular Formula: C22H24N10O3
• Molecular Weight: 476.50 g/mol
• Exact Mass: 476.20
• IUPAC Name: methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-3-(1H-imidazol-5-yl)propanoate
• SMILES: COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1
• InChI: InChI=1S/C22H24N10O3/c1-32(10-14-9-26-19-17(28-14)18(23)30-22(24)31-19)15-5-3-12(4-6-15)20(33)29-16(21(34)35-2)7-13-8-25-11-27-13/h3-6,8-9,11,16H,7,10H2,1-2H3,(H,25,27)(H,29,33)(H4,23,24,26,30,31)/t16-/m0/s1
• InChIKey: UDJFNUJSCCCLQJ-INIZCTEOSA-N
• XLogP: 0.46
• TPSA: 190.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.50
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-3-(1H-imidazol-5-yl)propanoate?

The IUPAC name of methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-3-(1H-imidazol-5-yl)propanoate (CID 11798788) is methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-3-(1H-imidazol-5-yl)propanoate.

What is the SMILES notation for methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-3-(1H-imidazol-5-yl)propanoate?

The canonical SMILES for methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-3-(1H-imidazol-5-yl)propanoate is COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1.

What is the InChIKey of methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-3-(1H-imidazol-5-yl)propanoate?

The InChIKey is UDJFNUJSCCCLQJ-INIZCTEOSA-N. The full InChI is InChI=1S/C22H24N10O3/c1-32(10-14-9-26-19-17(28-14)18(23)30-22(24)31-19)15-5-3-12(4-6-15)20(33)29-16(21(34)35-2)7-13-8-25-11-27-13/h3-6,8-9,11,16H,7,10H2,1-2H3,(H,25,27)(H,29,33)(H4,23,24,26,30,31)/t16-/m0/s1.

What are the key properties of methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-3-(1H-imidazol-5-yl)propanoate?

methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-3-(1H-imidazol-5-yl)propanoate has a molecular weight of 476.50 g/mol, XLogP of 0.46, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-3-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 11798788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).