2-ethylbutyl (2S)-2-[[benzyl-[2-[[4-(2,4-dimethoxypyrimidin-5-yl)imidazol-1-yl]methoxy]ethoxy]phosphoryl]amino]propanoate

C28H40N5O7P — CID 177083801

IUPAC2-ethylbutyl (2S)-2-[[benzyl-[2-[[4-(2,4-dimethoxypyrimidin-5-yl)imidazol-1-yl]methoxy]ethoxy]phosphoryl]amino]propanoate
SMILESCCC(CC)COC(=O)[C@H](C)NP(=O)(Cc1ccccc1)OCCOCn1cnc(-c2cnc(OC)nc2OC)c1
InChIInChI=1S/C28H40N5O7P/c1-6-22(7-2)17-39-27(34)21(3)32-41(35,18-23-11-9-8-10-12-23)40-14-13-38-20-33-16-25(30-19-33)24-15-29-28(37-5)31-26(24)36-4/h8-12,15-16,19,21-22H,6-7,13-14,17-18,20H2,1-5H3,(H,32,35)/t21-,41?/m0/s1
InChIKeyQGCMSALQTSDBFA-ZJFDOAQXSA-N
MW589.63 g/mol
LogP4.70
Rot. Bonds18

About 2-ethylbutyl (2S)-2-[[benzyl-[2-[[4-(2,4-dimethoxypyrimidin-5-yl)imidazol-1-yl]methoxy]ethoxy]phosphoryl]amino]propanoate

2-ethylbutyl (2S)-2-[[benzyl-[2-[[4-(2,4-dimethoxypyrimidin-5-yl)imidazol-1-yl]methoxy]ethoxy]phosphoryl]amino]propanoate (PubChem CID 177083801) has the molecular formula C28H40N5O7P and a molecular weight of 589.63 g/mol. Its IUPAC name is 2-ethylbutyl (2S)-2-[[benzyl-[2-[[4-(2,4-dimethoxypyrimidin-5-yl)imidazol-1-yl]methoxy]ethoxy]phosphoryl]amino]propanoate.

Molecular Properties

Compound Name2-ethylbutyl (2S)-2-[[benzyl-[2-[[4-(2,4-dimethoxypyrimidin-5-yl)imidazol-1-yl]methoxy]ethoxy]phosphoryl]amino]propanoate
PubChem CID177083801
Molecular FormulaC28H40N5O7P
Molecular Weight589.63 g/mol
Exact Mass589.27
IUPAC Name2-ethylbutyl (2S)-2-[[benzyl-[2-[[4-(2,4-dimethoxypyrimidin-5-yl)imidazol-1-yl]methoxy]ethoxy]phosphoryl]amino]propanoate
SMILESCCC(CC)COC(=O)[C@H](C)NP(=O)(Cc1ccccc1)OCCOCn1cnc(-c2cnc(OC)nc2OC)c1
InChIInChI=1S/C28H40N5O7P/c1-6-22(7-2)17-39-27(34)21(3)32-41(35,18-23-11-9-8-10-12-23)40-14-13-38-20-33-16-25(30-19-33)24-15-29-28(37-5)31-26(24)36-4/h8-12,15-16,19,21-22H,6-7,13-14,17-18,20H2,1-5H3,(H,32,35)/t21-,41?/m0/s1
InChIKeyQGCMSALQTSDBFA-ZJFDOAQXSA-N
XLogP4.70
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.63
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethylbutyl (2S)-2-[[benzyl-[2-[[4-(2,4-dimethoxypyrimidin-5-yl)imidazol-1-yl]methoxy]ethoxy]phosphoryl]amino]propanoate?
The IUPAC name of 2-ethylbutyl (2S)-2-[[benzyl-[2-[[4-(2,4-dimethoxypyrimidin-5-yl)imidazol-1-yl]methoxy]ethoxy]phosphoryl]amino]propanoate (CID 177083801) is 2-ethylbutyl (2S)-2-[[benzyl-[2-[[4-(2,4-dimethoxypyrimidin-5-yl)imidazol-1-yl]methoxy]ethoxy]phosphoryl]amino]propanoate.
What is the SMILES notation for 2-ethylbutyl (2S)-2-[[benzyl-[2-[[4-(2,4-dimethoxypyrimidin-5-yl)imidazol-1-yl]methoxy]ethoxy]phosphoryl]amino]propanoate?
The canonical SMILES for 2-ethylbutyl (2S)-2-[[benzyl-[2-[[4-(2,4-dimethoxypyrimidin-5-yl)imidazol-1-yl]methoxy]ethoxy]phosphoryl]amino]propanoate is CCC(CC)COC(=O)[C@H](C)NP(=O)(Cc1ccccc1)OCCOCn1cnc(-c2cnc(OC)nc2OC)c1.
What is the InChIKey of 2-ethylbutyl (2S)-2-[[benzyl-[2-[[4-(2,4-dimethoxypyrimidin-5-yl)imidazol-1-yl]methoxy]ethoxy]phosphoryl]amino]propanoate?
The InChIKey is QGCMSALQTSDBFA-ZJFDOAQXSA-N. The full InChI is InChI=1S/C28H40N5O7P/c1-6-22(7-2)17-39-27(34)21(3)32-41(35,18-23-11-9-8-10-12-23)40-14-13-38-20-33-16-25(30-19-33)24-15-29-28(37-5)31-26(24)36-4/h8-12,15-16,19,21-22H,6-7,13-14,17-18,20H2,1-5H3,(H,32,35)/t21-,41?/m0/s1.
What are the key properties of 2-ethylbutyl (2S)-2-[[benzyl-[2-[[4-(2,4-dimethoxypyrimidin-5-yl)imidazol-1-yl]methoxy]ethoxy]phosphoryl]amino]propanoate?
2-ethylbutyl (2S)-2-[[benzyl-[2-[[4-(2,4-dimethoxypyrimidin-5-yl)imidazol-1-yl]methoxy]ethoxy]phosphoryl]amino]propanoate has a molecular weight of 589.63 g/mol, XLogP of 4.70, 18 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylbutyl (2S)-2-[[benzyl-[2-[[4-(2,4-dimethoxypyrimidin-5-yl)imidazol-1-yl]methoxy]ethoxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 177083801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).