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

C29H31N9O5 — CID 167023349

IUPACmethyl (2S)-5-(5-amino-1-hydroxy-3-oxo-1H-isoindol-2-yl)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]pentanoate
SMILESCOC(=O)[C@H](CCCN1C(=O)c2cc(N)ccc2C1O)NC(=O)c1ccc(CCc2cnc3nc(N)nc(N)c3n2)cc1
InChIInChI=1S/C29H31N9O5/c1-43-28(42)21(3-2-12-38-26(40)19-11-9-17(30)13-20(19)27(38)41)35-25(39)16-7-4-15(5-8-16)6-10-18-14-33-24-22(34-18)23(31)36-29(32)37-24/h4-5,7-9,11,13-14,21,26,40H,2-3,6,10,12,30H2,1H3,(H,35,39)(H4,31,32,33,36,37)/t21-,26?/m0/s1
InChIKeyDSSDQYCGDKVOAZ-GVNKFJBHSA-N
MW585.63 g/mol
LogP1.15
Rot. Bonds10

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

methyl (2S)-5-(5-amino-1-hydroxy-3-oxo-1H-isoindol-2-yl)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]pentanoate (PubChem CID 167023349) has the molecular formula C29H31N9O5 and a molecular weight of 585.63 g/mol. Its IUPAC name is methyl (2S)-5-(5-amino-1-hydroxy-3-oxo-1H-isoindol-2-yl)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-5-(5-amino-1-hydroxy-3-oxo-1H-isoindol-2-yl)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]pentanoate
PubChem CID167023349
Molecular FormulaC29H31N9O5
Molecular Weight585.63 g/mol
Exact Mass585.24
IUPAC Namemethyl (2S)-5-(5-amino-1-hydroxy-3-oxo-1H-isoindol-2-yl)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]pentanoate
SMILESCOC(=O)[C@H](CCCN1C(=O)c2cc(N)ccc2C1O)NC(=O)c1ccc(CCc2cnc3nc(N)nc(N)c3n2)cc1
InChIInChI=1S/C29H31N9O5/c1-43-28(42)21(3-2-12-38-26(40)19-11-9-17(30)13-20(19)27(38)41)35-25(39)16-7-4-15(5-8-16)6-10-18-14-33-24-22(34-18)23(31)36-29(32)37-24/h4-5,7-9,11,13-14,21,26,40H,2-3,6,10,12,30H2,1H3,(H,35,39)(H4,31,32,33,36,37)/t21-,26?/m0/s1
InChIKeyDSSDQYCGDKVOAZ-GVNKFJBHSA-N
XLogP1.15
TPSA225.56 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.63
LogP ≤ 51.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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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-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]pentanoate?
The IUPAC name of methyl (2S)-5-(5-amino-1-hydroxy-3-oxo-1H-isoindol-2-yl)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]pentanoate (CID 167023349) is methyl (2S)-5-(5-amino-1-hydroxy-3-oxo-1H-isoindol-2-yl)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]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-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]pentanoate?
The canonical SMILES for methyl (2S)-5-(5-amino-1-hydroxy-3-oxo-1H-isoindol-2-yl)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]pentanoate is COC(=O)[C@H](CCCN1C(=O)c2cc(N)ccc2C1O)NC(=O)c1ccc(CCc2cnc3nc(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-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]pentanoate?
The InChIKey is DSSDQYCGDKVOAZ-GVNKFJBHSA-N. The full InChI is InChI=1S/C29H31N9O5/c1-43-28(42)21(3-2-12-38-26(40)19-11-9-17(30)13-20(19)27(38)41)35-25(39)16-7-4-15(5-8-16)6-10-18-14-33-24-22(34-18)23(31)36-29(32)37-24/h4-5,7-9,11,13-14,21,26,40H,2-3,6,10,12,30H2,1H3,(H,35,39)(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-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]pentanoate?
methyl (2S)-5-(5-amino-1-hydroxy-3-oxo-1H-isoindol-2-yl)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]pentanoate has a molecular weight of 585.63 g/mol, XLogP of 1.15, 10 rotatable bonds, 5 hydrogen bond donors, and 12 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-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]pentanoate is sourced from PubChem (CID 167023349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).