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

C20H28N6O6 — CID 44531593

IUPAC(4S)-4-amino-5-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]-5-oxopentanoic acid
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCNC(=O)[C@@H](N)CCC(=O)O
InChIInChI=1S/C20H28N6O6/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)/t13-/m0/s1
InChIKeyPNTRLWJWXNSQNJ-ZDUSSCGKSA-N
MW448.48 g/mol
LogP-0.06
Rot. Bonds12

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

(4S)-4-amino-5-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]-5-oxopentanoic acid (PubChem CID 44531593) has the molecular formula C20H28N6O6 and a molecular weight of 448.48 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.

Molecular Properties

Compound Name(4S)-4-amino-5-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]-5-oxopentanoic acid
PubChem CID44531593
Molecular FormulaC20H28N6O6
Molecular Weight448.48 g/mol
Exact Mass448.21
IUPAC Name(4S)-4-amino-5-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]-5-oxopentanoic acid
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCNC(=O)[C@@H](N)CCC(=O)O
InChIInChI=1S/C20H28N6O6/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)/t13-/m0/s1
InChIKeyPNTRLWJWXNSQNJ-ZDUSSCGKSA-N
XLogP-0.06
TPSA197.93 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 5-0.06
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?
The IUPAC name of (4S)-4-amino-5-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]-5-oxopentanoic acid (CID 44531593) is (4S)-4-amino-5-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]-5-oxopentanoic acid.
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?
The canonical SMILES for (4S)-4-amino-5-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]-5-oxopentanoic acid is COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCNC(=O)[C@@H](N)CCC(=O)O.
What is the InChIKey of (4S)-4-amino-5-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]-5-oxopentanoic acid?
The InChIKey is PNTRLWJWXNSQNJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H28N6O6/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)/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?
(4S)-4-amino-5-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]-5-oxopentanoic acid has a molecular weight of 448.48 g/mol, XLogP of -0.06, 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 is sourced from PubChem (CID 44531593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).