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

C62H100N6O24 — CID 90255641

IUPACbenzyl (2R)-3-hydroxy-2-[[5-[[(2R)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]-3,6-bis[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]pyrazine-2-carbonyl]amino]propanoate
SMILESCOCCOCCOCCOCCOCCOCCOCCOCCCNc1nc(C(=O)N[C@H](CO)C(=O)OCc2ccccc2)c(NCCCOCCOCCOCCOCCOCCOCCOCCOC)nc1C(=O)N[C@H](CO)C(=O)OCc1ccccc1
InChIInChI=1S/C62H100N6O24/c1-75-19-21-79-27-29-83-35-37-87-43-45-89-41-39-85-33-31-81-25-23-77-17-9-15-63-57-55(59(71)65-53(47-69)61(73)91-49-51-11-5-3-6-12-51)68-58(56(67-57)60(72)66-54(48-70)62(74)92-50-52-13-7-4-8-14-52)64-16-10-18-78-24-26-82-32-34-86-40-42-90-46-44-88-38-36-84-30-28-80-22-20-76-2/h3-8,11-14,53-54,69-70H,9-10,15-50H2,1-2H3,(H,63,67)(H,64,68)(H,65,71)(H,66,72)/t53-,54-/m1/s1
InChIKeyFEDFSCOULPKDLW-RDTHBMROSA-N
MW1313.50 g/mol
LogP1.27
Rot. Bonds64

About benzyl (2R)-3-hydroxy-2-[[5-[[(2R)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]-3,6-bis[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]pyrazine-2-carbonyl]amino]propanoate (PubChem CID 90255641) has the molecular formula C62H100N6O24 and a molecular weight of 1313.50 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-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]pyrazine-2-carbonyl]amino]propanoate
PubChem CID90255641
Molecular FormulaC62H100N6O24
Molecular Weight1313.50 g/mol
Exact Mass1312.68
IUPAC Namebenzyl (2R)-3-hydroxy-2-[[5-[[(2R)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]-3,6-bis[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]pyrazine-2-carbonyl]amino]propanoate
SMILESCOCCOCCOCCOCCOCCOCCOCCOCCCNc1nc(C(=O)N[C@H](CO)C(=O)OCc2ccccc2)c(NCCCOCCOCCOCCOCCOCCOCCOCCOC)nc1C(=O)N[C@H](CO)C(=O)OCc1ccccc1
InChIInChI=1S/C62H100N6O24/c1-75-19-21-79-27-29-83-35-37-87-43-45-89-41-39-85-33-31-81-25-23-77-17-9-15-63-57-55(59(71)65-53(47-69)61(73)91-49-51-11-5-3-6-12-51)68-58(56(67-57)60(72)66-54(48-70)62(74)92-50-52-13-7-4-8-14-52)64-16-10-18-78-24-26-82-32-34-86-40-42-90-46-44-88-38-36-84-30-28-80-22-20-76-2/h3-8,11-14,53-54,69-70H,9-10,15-50H2,1-2H3,(H,63,67)(H,64,68)(H,65,71)(H,66,72)/t53-,54-/m1/s1
InChIKeyFEDFSCOULPKDLW-RDTHBMROSA-N
XLogP1.27
TPSA348.78 Ų
H-Bond Donors6
H-Bond Acceptors28
Rotatable Bonds64
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001313.50
LogP ≤ 51.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1028

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-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]pyrazine-2-carbonyl]amino]propanoate (CID 90255641) is benzyl (2R)-3-hydroxy-2-[[5-[[(2R)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]-3,6-bis[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]pyrazine-2-carbonyl]amino]propanoate is COCCOCCOCCOCCOCCOCCOCCOCCCNc1nc(C(=O)N[C@H](CO)C(=O)OCc2ccccc2)c(NCCCOCCOCCOCCOCCOCCOCCOCCOC)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-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]pyrazine-2-carbonyl]amino]propanoate?
The InChIKey is FEDFSCOULPKDLW-RDTHBMROSA-N. The full InChI is InChI=1S/C62H100N6O24/c1-75-19-21-79-27-29-83-35-37-87-43-45-89-41-39-85-33-31-81-25-23-77-17-9-15-63-57-55(59(71)65-53(47-69)61(73)91-49-51-11-5-3-6-12-51)68-58(56(67-57)60(72)66-54(48-70)62(74)92-50-52-13-7-4-8-14-52)64-16-10-18-78-24-26-82-32-34-86-40-42-90-46-44-88-38-36-84-30-28-80-22-20-76-2/h3-8,11-14,53-54,69-70H,9-10,15-50H2,1-2H3,(H,63,67)(H,64,68)(H,65,71)(H,66,72)/t53-,54-/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-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]pyrazine-2-carbonyl]amino]propanoate has a molecular weight of 1313.50 g/mol, XLogP of 1.27, 64 rotatable bonds, 6 hydrogen bond donors, and 28 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-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]pyrazine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 90255641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).