(4S)-4-amino-5-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]-5-oxopentanoic acid;hydrochloride

C20H29ClN6O6 — CID 44531592

IUPAC(4S)-4-amino-5-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]-5-oxopentanoic acid;hydrochloride
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCNC(=O)[C@@H](N)CCC(=O)O.Cl
InChIInChI=1S/C20H28N6O6.ClH/c1-30-14-8-11(7-12-10-25-20(23)26-18(12)22)9-15(31-2)17(14)32-6-5-24-19(29)13(21)3-4-16(27)28;/h8-10,13H,3-7,21H2,1-2H3,(H,24,29)(H,27,28)(H4,22,23,25,26);1H/t13-;/m0./s1
InChIKeyWVYIDGGPOHNKCS-ZOWNYOTGSA-N
MW484.94 g/mol
LogP0.36
Rot. Bonds12

About (4S)-4-amino-5-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]-5-oxopentanoic acid;hydrochloride

(4S)-4-amino-5-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]-5-oxopentanoic acid;hydrochloride (PubChem CID 44531592) has the molecular formula C20H29ClN6O6 and a molecular weight of 484.94 g/mol. Its IUPAC name is (4S)-4-amino-5-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]-5-oxopentanoic acid;hydrochloride.

Molecular Properties

Compound Name(4S)-4-amino-5-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]-5-oxopentanoic acid;hydrochloride
PubChem CID44531592
Molecular FormulaC20H29ClN6O6
Molecular Weight484.94 g/mol
Exact Mass484.18
IUPAC Name(4S)-4-amino-5-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]-5-oxopentanoic acid;hydrochloride
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCNC(=O)[C@@H](N)CCC(=O)O.Cl
InChIInChI=1S/C20H28N6O6.ClH/c1-30-14-8-11(7-12-10-25-20(23)26-18(12)22)9-15(31-2)17(14)32-6-5-24-19(29)13(21)3-4-16(27)28;/h8-10,13H,3-7,21H2,1-2H3,(H,24,29)(H,27,28)(H4,22,23,25,26);1H/t13-;/m0./s1
InChIKeyWVYIDGGPOHNKCS-ZOWNYOTGSA-N
XLogP0.36
TPSA197.93 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.94
LogP ≤ 50.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]-5-oxopentanoic acid;hydrochloride?
The IUPAC name of (4S)-4-amino-5-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]-5-oxopentanoic acid;hydrochloride (CID 44531592) is (4S)-4-amino-5-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]-5-oxopentanoic acid;hydrochloride.
What is the SMILES notation for (4S)-4-amino-5-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]-5-oxopentanoic acid;hydrochloride?
The canonical SMILES for (4S)-4-amino-5-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]-5-oxopentanoic acid;hydrochloride is COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCNC(=O)[C@@H](N)CCC(=O)O.Cl.
What is the InChIKey of (4S)-4-amino-5-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]-5-oxopentanoic acid;hydrochloride?
The InChIKey is WVYIDGGPOHNKCS-ZOWNYOTGSA-N. The full InChI is InChI=1S/C20H28N6O6.ClH/c1-30-14-8-11(7-12-10-25-20(23)26-18(12)22)9-15(31-2)17(14)32-6-5-24-19(29)13(21)3-4-16(27)28;/h8-10,13H,3-7,21H2,1-2H3,(H,24,29)(H,27,28)(H4,22,23,25,26);1H/t13-;/m0./s1.
What are the key properties of (4S)-4-amino-5-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]-5-oxopentanoic acid;hydrochloride?
(4S)-4-amino-5-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]-5-oxopentanoic acid;hydrochloride has a molecular weight of 484.94 g/mol, XLogP of 0.36, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-5-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]-5-oxopentanoic acid;hydrochloride is sourced from PubChem (CID 44531592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).