benzyl (2R)-3-hydroxy-2-[[5-[[(2R)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]-3,6-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propylamino]pyrazine-2-carbonyl]amino]propanoate

C46H68N6O16 — CID 86725123

IUPACbenzyl (2R)-3-hydroxy-2-[[5-[[(2R)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]-3,6-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propylamino]pyrazine-2-carbonyl]amino]propanoate
SMILESCOCCOCCOCCOCCCNc1nc(C(=O)N[C@H](CO)C(=O)OCc2ccccc2)c(NCCCOCCOCCOCCOC)nc1C(=O)N[C@H](CO)C(=O)OCc1ccccc1
InChIInChI=1S/C46H68N6O16/c1-59-19-21-63-27-29-65-25-23-61-17-9-15-47-41-39(43(55)49-37(31-53)45(57)67-33-35-11-5-3-6-12-35)52-42(48-16-10-18-62-24-26-66-30-28-64-22-20-60-2)40(51-41)44(56)50-38(32-54)46(58)68-34-36-13-7-4-8-14-36/h3-8,11-14,37-38,53-54H,9-10,15-34H2,1-2H3,(H,47,51)(H,48,52)(H,49,55)(H,50,56)/t37-,38-/m1/s1
InChIKeyRWIHNOXHZPKBGP-XPSQVAKYSA-N
MW961.08 g/mol
LogP1.14
Rot. Bonds40

About benzyl (2R)-3-hydroxy-2-[[5-[[(2R)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]-3,6-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propylamino]pyrazine-2-carbonyl]amino]propanoate

benzyl (2R)-3-hydroxy-2-[[5-[[(2R)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]-3,6-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propylamino]pyrazine-2-carbonyl]amino]propanoate (PubChem CID 86725123) has the molecular formula C46H68N6O16 and a molecular weight of 961.08 g/mol. Its IUPAC name is benzyl (2R)-3-hydroxy-2-[[5-[[(2R)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]-3,6-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propylamino]pyrazine-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl (2R)-3-hydroxy-2-[[5-[[(2R)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]-3,6-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propylamino]pyrazine-2-carbonyl]amino]propanoate
PubChem CID86725123
Molecular FormulaC46H68N6O16
Molecular Weight961.08 g/mol
Exact Mass960.47
IUPAC Namebenzyl (2R)-3-hydroxy-2-[[5-[[(2R)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]-3,6-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propylamino]pyrazine-2-carbonyl]amino]propanoate
SMILESCOCCOCCOCCOCCCNc1nc(C(=O)N[C@H](CO)C(=O)OCc2ccccc2)c(NCCCOCCOCCOCCOC)nc1C(=O)N[C@H](CO)C(=O)OCc1ccccc1
InChIInChI=1S/C46H68N6O16/c1-59-19-21-63-27-29-65-25-23-61-17-9-15-47-41-39(43(55)49-37(31-53)45(57)67-33-35-11-5-3-6-12-35)52-42(48-16-10-18-62-24-26-66-30-28-64-22-20-60-2)40(51-41)44(56)50-38(32-54)46(58)68-34-36-13-7-4-8-14-36/h3-8,11-14,37-38,53-54H,9-10,15-34H2,1-2H3,(H,47,51)(H,48,52)(H,49,55)(H,50,56)/t37-,38-/m1/s1
InChIKeyRWIHNOXHZPKBGP-XPSQVAKYSA-N
XLogP1.14
TPSA274.94 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds40
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500961.08
LogP ≤ 51.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze benzyl (2R)-3-hydroxy-2-[[5-[[(2R)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]-3,6-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propylamino]pyrazine-2-carbonyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-3-hydroxy-2-[[5-[[(2R)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]-3,6-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propylamino]pyrazine-2-carbonyl]amino]propanoate?
The IUPAC name of benzyl (2R)-3-hydroxy-2-[[5-[[(2R)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]-3,6-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propylamino]pyrazine-2-carbonyl]amino]propanoate (CID 86725123) is benzyl (2R)-3-hydroxy-2-[[5-[[(2R)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]-3,6-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propylamino]pyrazine-2-carbonyl]amino]propanoate.
What is the SMILES notation for benzyl (2R)-3-hydroxy-2-[[5-[[(2R)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]-3,6-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propylamino]pyrazine-2-carbonyl]amino]propanoate?
The canonical SMILES for benzyl (2R)-3-hydroxy-2-[[5-[[(2R)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]-3,6-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propylamino]pyrazine-2-carbonyl]amino]propanoate is COCCOCCOCCOCCCNc1nc(C(=O)N[C@H](CO)C(=O)OCc2ccccc2)c(NCCCOCCOCCOCCOC)nc1C(=O)N[C@H](CO)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-3-hydroxy-2-[[5-[[(2R)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]-3,6-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propylamino]pyrazine-2-carbonyl]amino]propanoate?
The InChIKey is RWIHNOXHZPKBGP-XPSQVAKYSA-N. The full InChI is InChI=1S/C46H68N6O16/c1-59-19-21-63-27-29-65-25-23-61-17-9-15-47-41-39(43(55)49-37(31-53)45(57)67-33-35-11-5-3-6-12-35)52-42(48-16-10-18-62-24-26-66-30-28-64-22-20-60-2)40(51-41)44(56)50-38(32-54)46(58)68-34-36-13-7-4-8-14-36/h3-8,11-14,37-38,53-54H,9-10,15-34H2,1-2H3,(H,47,51)(H,48,52)(H,49,55)(H,50,56)/t37-,38-/m1/s1.
What are the key properties of benzyl (2R)-3-hydroxy-2-[[5-[[(2R)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]-3,6-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propylamino]pyrazine-2-carbonyl]amino]propanoate?
benzyl (2R)-3-hydroxy-2-[[5-[[(2R)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]-3,6-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propylamino]pyrazine-2-carbonyl]amino]propanoate has a molecular weight of 961.08 g/mol, XLogP of 1.14, 40 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-3-hydroxy-2-[[5-[[(2R)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]-3,6-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propylamino]pyrazine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 86725123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).