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

C29H30N10O6 — CID 167023363

IUPACmethyl (2S)-5-(5-amino-1-hydroxy-3-oxo-1H-isoindol-2-yl)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]benzoyl]amino]pentanoate
SMILESCOC(=O)[C@H](CCCN1C(=O)c2cc(N)ccc2C1O)NC(=O)c1ccc(N(C=O)Cc2cnc3nc(N)nc(N)c3n2)cc1
InChIInChI=1S/C29H30N10O6/c1-45-28(44)21(3-2-10-39-26(42)19-9-6-16(30)11-20(19)27(39)43)35-25(41)15-4-7-18(8-5-15)38(14-40)13-17-12-33-24-22(34-17)23(31)36-29(32)37-24/h4-9,11-12,14,21,26,42H,2-3,10,13,30H2,1H3,(H,35,41)(H4,31,32,33,36,37)/t21-,26?/m0/s1
InChIKeyFRZQLEAFULEUOO-GVNKFJBHSA-N
MW614.62 g/mol
LogP0.53
Rot. Bonds11

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

methyl (2S)-5-(5-amino-1-hydroxy-3-oxo-1H-isoindol-2-yl)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]benzoyl]amino]pentanoate (PubChem CID 167023363) has the molecular formula C29H30N10O6 and a molecular weight of 614.62 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-formylamino]benzoyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-5-(5-amino-1-hydroxy-3-oxo-1H-isoindol-2-yl)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]benzoyl]amino]pentanoate
PubChem CID167023363
Molecular FormulaC29H30N10O6
Molecular Weight614.62 g/mol
Exact Mass614.23
IUPAC Namemethyl (2S)-5-(5-amino-1-hydroxy-3-oxo-1H-isoindol-2-yl)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]benzoyl]amino]pentanoate
SMILESCOC(=O)[C@H](CCCN1C(=O)c2cc(N)ccc2C1O)NC(=O)c1ccc(N(C=O)Cc2cnc3nc(N)nc(N)c3n2)cc1
InChIInChI=1S/C29H30N10O6/c1-45-28(44)21(3-2-10-39-26(42)19-9-6-16(30)11-20(19)27(39)43)35-25(41)15-4-7-18(8-5-15)38(14-40)13-17-12-33-24-22(34-17)23(31)36-29(32)37-24/h4-9,11-12,14,21,26,42H,2-3,10,13,30H2,1H3,(H,35,41)(H4,31,32,33,36,37)/t21-,26?/m0/s1
InChIKeyFRZQLEAFULEUOO-GVNKFJBHSA-N
XLogP0.53
TPSA245.87 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.62
LogP ≤ 50.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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

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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-formylamino]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-formylamino]benzoyl]amino]pentanoate (CID 167023363) is methyl (2S)-5-(5-amino-1-hydroxy-3-oxo-1H-isoindol-2-yl)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]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-formylamino]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-formylamino]benzoyl]amino]pentanoate is COC(=O)[C@H](CCCN1C(=O)c2cc(N)ccc2C1O)NC(=O)c1ccc(N(C=O)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-formylamino]benzoyl]amino]pentanoate?
The InChIKey is FRZQLEAFULEUOO-GVNKFJBHSA-N. The full InChI is InChI=1S/C29H30N10O6/c1-45-28(44)21(3-2-10-39-26(42)19-9-6-16(30)11-20(19)27(39)43)35-25(41)15-4-7-18(8-5-15)38(14-40)13-17-12-33-24-22(34-17)23(31)36-29(32)37-24/h4-9,11-12,14,21,26,42H,2-3,10,13,30H2,1H3,(H,35,41)(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-formylamino]benzoyl]amino]pentanoate?
methyl (2S)-5-(5-amino-1-hydroxy-3-oxo-1H-isoindol-2-yl)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]benzoyl]amino]pentanoate has a molecular weight of 614.62 g/mol, XLogP of 0.53, 11 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-formylamino]benzoyl]amino]pentanoate is sourced from PubChem (CID 167023363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).