3-[2-[2-[2-[[(2S)-3-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid

C76H110N8O18 — CID 134831225

IUPAC3-[2-[2-[2-[[(2S)-3-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESCC(C)[C@H](NC(=O)[C@H](COC(C)(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)[C@H](COC(C)(C)C)NC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)OCc1ccccc1)C(=O)NCCOCCOCCOCCC(=O)O
InChIInChI=1S/C76H110N8O18/c1-50(2)64(70(92)77-36-39-96-41-43-97-42-40-95-38-35-63(85)86)83-68(90)61(49-100-74(6,7)8)81-69(91)62-26-21-37-84(62)71(93)59(46-51-22-17-15-18-23-51)79-65(87)57(44-52-27-31-55(32-28-52)101-75(9,10)11)78-67(89)60(48-99-73(3,4)5)80-66(88)58(82-72(94)98-47-54-24-19-16-20-25-54)45-53-29-33-56(34-30-53)102-76(12,13)14/h15-20,22-25,27-34,50,57-62,64H,21,26,35-49H2,1-14H3,(H,77,92)(H,78,89)(H,79,87)(H,80,88)(H,81,91)(H,82,94)(H,83,90)(H,85,86)/t57-,58-,59-,60-,61-,62-,64-/m0/s1
InChIKeyJCKLIVXUQNXBFV-HQSLIBMOSA-N
MW1423.75 g/mol
LogP6.71
Rot. Bonds40

About 3-[2-[2-[2-[[(2S)-3-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[2-[[(2S)-3-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 134831225) has the molecular formula C76H110N8O18 and a molecular weight of 1423.75 g/mol. Its IUPAC name is 3-[2-[2-[2-[[(2S)-3-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[2-[[(2S)-3-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid
PubChem CID134831225
Molecular FormulaC76H110N8O18
Molecular Weight1423.75 g/mol
Exact Mass1422.79
IUPAC Name3-[2-[2-[2-[[(2S)-3-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESCC(C)[C@H](NC(=O)[C@H](COC(C)(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)[C@H](COC(C)(C)C)NC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)OCc1ccccc1)C(=O)NCCOCCOCCOCCC(=O)O
InChIInChI=1S/C76H110N8O18/c1-50(2)64(70(92)77-36-39-96-41-43-97-42-40-95-38-35-63(85)86)83-68(90)61(49-100-74(6,7)8)81-69(91)62-26-21-37-84(62)71(93)59(46-51-22-17-15-18-23-51)79-65(87)57(44-52-27-31-55(32-28-52)101-75(9,10)11)78-67(89)60(48-99-73(3,4)5)80-66(88)58(82-72(94)98-47-54-24-19-16-20-25-54)45-53-29-33-56(34-30-53)102-76(12,13)14/h15-20,22-25,27-34,50,57-62,64H,21,26,35-49H2,1-14H3,(H,77,92)(H,78,89)(H,79,87)(H,80,88)(H,81,91)(H,82,94)(H,83,90)(H,85,86)/t57-,58-,59-,60-,61-,62-,64-/m0/s1
InChIKeyJCKLIVXUQNXBFV-HQSLIBMOSA-N
XLogP6.71
TPSA335.15 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds40
Heavy Atoms102
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001423.75
LogP ≤ 56.71
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 3-[2-[2-[2-[[(2S)-3-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[[(2S)-3-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[2-[2-[[(2S)-3-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid (CID 134831225) is 3-[2-[2-[2-[[(2S)-3-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[2-[2-[[(2S)-3-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[2-[2-[[(2S)-3-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid is CC(C)[C@H](NC(=O)[C@H](COC(C)(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)[C@H](COC(C)(C)C)NC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)OCc1ccccc1)C(=O)NCCOCCOCCOCCC(=O)O.
What is the InChIKey of 3-[2-[2-[2-[[(2S)-3-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid?
The InChIKey is JCKLIVXUQNXBFV-HQSLIBMOSA-N. The full InChI is InChI=1S/C76H110N8O18/c1-50(2)64(70(92)77-36-39-96-41-43-97-42-40-95-38-35-63(85)86)83-68(90)61(49-100-74(6,7)8)81-69(91)62-26-21-37-84(62)71(93)59(46-51-22-17-15-18-23-51)79-65(87)57(44-52-27-31-55(32-28-52)101-75(9,10)11)78-67(89)60(48-99-73(3,4)5)80-66(88)58(82-72(94)98-47-54-24-19-16-20-25-54)45-53-29-33-56(34-30-53)102-76(12,13)14/h15-20,22-25,27-34,50,57-62,64H,21,26,35-49H2,1-14H3,(H,77,92)(H,78,89)(H,79,87)(H,80,88)(H,81,91)(H,82,94)(H,83,90)(H,85,86)/t57-,58-,59-,60-,61-,62-,64-/m0/s1.
What are the key properties of 3-[2-[2-[2-[[(2S)-3-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid?
3-[2-[2-[2-[[(2S)-3-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 1423.75 g/mol, XLogP of 6.71, 40 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-[[(2S)-3-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 134831225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).