methyl (2S)-5-(5-amino-1-hydroxy-3-oxo-1H-isoindol-2-yl)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanoate

C29H32N10O5 — CID 167023335

About methyl (2S)-5-(5-amino-1-hydroxy-3-oxo-1H-isoindol-2-yl)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanoate

methyl (2S)-5-(5-amino-1-hydroxy-3-oxo-1H-isoindol-2-yl)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanoate (PubChem CID 167023335) has the molecular formula C29H32N10O5 and a molecular weight of 600.64 g/mol. Its IUPAC name is methyl (2S)-5-(5-amino-1-hydroxy-3-oxo-1H-isoindol-2-yl)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanoate.

Molecular Properties

• Compound Name: methyl (2S)-5-(5-amino-1-hydroxy-3-oxo-1H-isoindol-2-yl)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanoate
• PubChem CID: 167023335
• Molecular Formula: C29H32N10O5
• Molecular Weight: 600.64 g/mol
• Exact Mass: 600.26
• IUPAC Name: methyl (2S)-5-(5-amino-1-hydroxy-3-oxo-1H-isoindol-2-yl)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanoate
• SMILES: COC(=O)[C@H](CCCN1C(=O)c2cc(N)ccc2C1O)NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1
• InChI: InChI=1S/C29H32N10O5/c1-38(14-17-13-33-24-22(34-17)23(31)36-29(32)37-24)18-8-5-15(6-9-18)25(40)35-21(28(43)44-2)4-3-11-39-26(41)19-10-7-16(30)12-20(19)27(39)42/h5-10,12-13,21,26,41H,3-4,11,14,30H2,1-2H3,(H,35,40)(H4,31,32,33,36,37)/t21-,26?/m0/s1
• InChIKey: YLLFXVQDBBTXMD-GVNKFJBHSA-N
• XLogP: 1.00
• TPSA: 228.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.64
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl (2S)-5-(5-amino-1-hydroxy-3-oxo-1H-isoindol-2-yl)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanoate (CID 167023335) is methyl (2S)-5-(5-amino-1-hydroxy-3-oxo-1H-isoindol-2-yl)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanoate.

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

The canonical SMILES for methyl (2S)-5-(5-amino-1-hydroxy-3-oxo-1H-isoindol-2-yl)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanoate is COC(=O)[C@H](CCCN1C(=O)c2cc(N)ccc2C1O)NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1.

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

The InChIKey is YLLFXVQDBBTXMD-GVNKFJBHSA-N. The full InChI is InChI=1S/C29H32N10O5/c1-38(14-17-13-33-24-22(34-17)23(31)36-29(32)37-24)18-8-5-15(6-9-18)25(40)35-21(28(43)44-2)4-3-11-39-26(41)19-10-7-16(30)12-20(19)27(39)42/h5-10,12-13,21,26,41H,3-4,11,14,30H2,1-2H3,(H,35,40)(H4,31,32,33,36,37)/t21-,26?/m0/s1.

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

methyl (2S)-5-(5-amino-1-hydroxy-3-oxo-1H-isoindol-2-yl)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanoate has a molecular weight of 600.64 g/mol, XLogP of 1.00, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-5-(5-amino-1-hydroxy-3-oxo-1H-isoindol-2-yl)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanoate is sourced from PubChem (CID 167023335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).