benzyl (2R)-2-[(5-carbamoylpyrazine-2-carbonyl)-[(2R)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]amino]-3-hydroxypropanoate

C26H26N4O8 — CID 67439469

IUPACbenzyl (2R)-2-[(5-carbamoylpyrazine-2-carbonyl)-[(2R)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]amino]-3-hydroxypropanoate
SMILESNC(=O)c1cnc(C(=O)N([C@H](CO)C(=O)OCc2ccccc2)[C@H](CO)C(=O)OCc2ccccc2)cn1
InChIInChI=1S/C26H26N4O8/c27-23(33)19-11-29-20(12-28-19)24(34)30(21(13-31)25(35)37-15-17-7-3-1-4-8-17)22(14-32)26(36)38-16-18-9-5-2-6-10-18/h1-12,21-22,31-32H,13-16H2,(H2,27,33)/t21-,22-/m1/s1
InChIKeyWJWJDJMMUCEDCH-FGZHOGPDSA-N
MW522.51 g/mol
LogP0.23
Rot. Bonds12

About benzyl (2R)-2-[(5-carbamoylpyrazine-2-carbonyl)-[(2R)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]amino]-3-hydroxypropanoate

benzyl (2R)-2-[(5-carbamoylpyrazine-2-carbonyl)-[(2R)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]amino]-3-hydroxypropanoate (PubChem CID 67439469) has the molecular formula C26H26N4O8 and a molecular weight of 522.51 g/mol. Its IUPAC name is benzyl (2R)-2-[(5-carbamoylpyrazine-2-carbonyl)-[(2R)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namebenzyl (2R)-2-[(5-carbamoylpyrazine-2-carbonyl)-[(2R)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]amino]-3-hydroxypropanoate
PubChem CID67439469
Molecular FormulaC26H26N4O8
Molecular Weight522.51 g/mol
Exact Mass522.18
IUPAC Namebenzyl (2R)-2-[(5-carbamoylpyrazine-2-carbonyl)-[(2R)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]amino]-3-hydroxypropanoate
SMILESNC(=O)c1cnc(C(=O)N([C@H](CO)C(=O)OCc2ccccc2)[C@H](CO)C(=O)OCc2ccccc2)cn1
InChIInChI=1S/C26H26N4O8/c27-23(33)19-11-29-20(12-28-19)24(34)30(21(13-31)25(35)37-15-17-7-3-1-4-8-17)22(14-32)26(36)38-16-18-9-5-2-6-10-18/h1-12,21-22,31-32H,13-16H2,(H2,27,33)/t21-,22-/m1/s1
InChIKeyWJWJDJMMUCEDCH-FGZHOGPDSA-N
XLogP0.23
TPSA182.24 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.51
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[(5-carbamoylpyrazine-2-carbonyl)-[(2R)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]amino]-3-hydroxypropanoate?
The IUPAC name of benzyl (2R)-2-[(5-carbamoylpyrazine-2-carbonyl)-[(2R)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]amino]-3-hydroxypropanoate (CID 67439469) is benzyl (2R)-2-[(5-carbamoylpyrazine-2-carbonyl)-[(2R)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]amino]-3-hydroxypropanoate.
What is the SMILES notation for benzyl (2R)-2-[(5-carbamoylpyrazine-2-carbonyl)-[(2R)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]amino]-3-hydroxypropanoate?
The canonical SMILES for benzyl (2R)-2-[(5-carbamoylpyrazine-2-carbonyl)-[(2R)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]amino]-3-hydroxypropanoate is NC(=O)c1cnc(C(=O)N([C@H](CO)C(=O)OCc2ccccc2)[C@H](CO)C(=O)OCc2ccccc2)cn1.
What is the InChIKey of benzyl (2R)-2-[(5-carbamoylpyrazine-2-carbonyl)-[(2R)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]amino]-3-hydroxypropanoate?
The InChIKey is WJWJDJMMUCEDCH-FGZHOGPDSA-N. The full InChI is InChI=1S/C26H26N4O8/c27-23(33)19-11-29-20(12-28-19)24(34)30(21(13-31)25(35)37-15-17-7-3-1-4-8-17)22(14-32)26(36)38-16-18-9-5-2-6-10-18/h1-12,21-22,31-32H,13-16H2,(H2,27,33)/t21-,22-/m1/s1.
What are the key properties of benzyl (2R)-2-[(5-carbamoylpyrazine-2-carbonyl)-[(2R)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]amino]-3-hydroxypropanoate?
benzyl (2R)-2-[(5-carbamoylpyrazine-2-carbonyl)-[(2R)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]amino]-3-hydroxypropanoate has a molecular weight of 522.51 g/mol, XLogP of 0.23, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[(5-carbamoylpyrazine-2-carbonyl)-[(2R)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 67439469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).