benzyl (2R)-1-[(2S)-2-[[(2S)-2-[[9-oxo-9-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[(2R)-2-phenylmethoxycarbonylpyrrolidin-1-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]nonanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate

C69H78N6O10 — CID 53473369

About benzyl (2R)-1-[(2S)-2-[[(2S)-2-[[9-oxo-9-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[(2R)-2-phenylmethoxycarbonylpyrrolidin-1-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]nonanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate

benzyl (2R)-1-[(2S)-2-[[(2S)-2-[[9-oxo-9-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[(2R)-2-phenylmethoxycarbonylpyrrolidin-1-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]nonanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate (PubChem CID 53473369) has the molecular formula C69H78N6O10 and a molecular weight of 1151.41 g/mol. Its IUPAC name is benzyl (2R)-1-[(2S)-2-[[(2S)-2-[[9-oxo-9-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[(2R)-2-phenylmethoxycarbonylpyrrolidin-1-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]nonanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (2R)-1-[(2S)-2-[[(2S)-2-[[9-oxo-9-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[(2R)-2-phenylmethoxycarbonylpyrrolidin-1-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]nonanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
• PubChem CID: 53473369
• Molecular Formula: C69H78N6O10
• Molecular Weight: 1151.41 g/mol
• Exact Mass: 1150.58
• IUPAC Name: benzyl (2R)-1-[(2S)-2-[[(2S)-2-[[9-oxo-9-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[(2R)-2-phenylmethoxycarbonylpyrrolidin-1-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]nonanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
• SMILES: O=C(CCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)OCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)OCc1ccccc1
• InChI: InChI=1S/C69H78N6O10/c76-62(70-56(44-50-26-10-4-11-27-50)64(78)72-58(46-52-30-14-6-15-31-52)66(80)74-42-24-38-60(74)68(82)84-48-54-34-18-8-19-35-54)40-22-2-1-3-23-41-63(77)71-57(45-51-28-12-5-13-29-51)65(79)73-59(47-53-32-16-7-17-33-53)67(81)75-43-25-39-61(75)69(83)85-49-55-36-20-9-21-37-55/h4-21,26-37,56-61H,1-3,22-25,38-49H2,(H,70,76)(H,71,77)(H,72,78)(H,73,79)/t56-,57-,58-,59-,60+,61+/m0/s1
• InChIKey: AEVYWAMFULWTSN-FRSDZRJNSA-N
• XLogP: 8.10
• TPSA: 209.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 30
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1151.41
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-1-[(2S)-2-[[(2S)-2-[[9-oxo-9-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[(2R)-2-phenylmethoxycarbonylpyrrolidin-1-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]nonanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate?

The IUPAC name of benzyl (2R)-1-[(2S)-2-[[(2S)-2-[[9-oxo-9-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[(2R)-2-phenylmethoxycarbonylpyrrolidin-1-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]nonanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate (CID 53473369) is benzyl (2R)-1-[(2S)-2-[[(2S)-2-[[9-oxo-9-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[(2R)-2-phenylmethoxycarbonylpyrrolidin-1-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]nonanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for benzyl (2R)-1-[(2S)-2-[[(2S)-2-[[9-oxo-9-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[(2R)-2-phenylmethoxycarbonylpyrrolidin-1-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]nonanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate?

The canonical SMILES for benzyl (2R)-1-[(2S)-2-[[(2S)-2-[[9-oxo-9-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[(2R)-2-phenylmethoxycarbonylpyrrolidin-1-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]nonanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate is O=C(CCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)OCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2R)-1-[(2S)-2-[[(2S)-2-[[9-oxo-9-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[(2R)-2-phenylmethoxycarbonylpyrrolidin-1-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]nonanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate?

The InChIKey is AEVYWAMFULWTSN-FRSDZRJNSA-N. The full InChI is InChI=1S/C69H78N6O10/c76-62(70-56(44-50-26-10-4-11-27-50)64(78)72-58(46-52-30-14-6-15-31-52)66(80)74-42-24-38-60(74)68(82)84-48-54-34-18-8-19-35-54)40-22-2-1-3-23-41-63(77)71-57(45-51-28-12-5-13-29-51)65(79)73-59(47-53-32-16-7-17-33-53)67(81)75-43-25-39-61(75)69(83)85-49-55-36-20-9-21-37-55/h4-21,26-37,56-61H,1-3,22-25,38-49H2,(H,70,76)(H,71,77)(H,72,78)(H,73,79)/t56-,57-,58-,59-,60+,61+/m0/s1.

What are the key properties of benzyl (2R)-1-[(2S)-2-[[(2S)-2-[[9-oxo-9-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[(2R)-2-phenylmethoxycarbonylpyrrolidin-1-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]nonanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate?

benzyl (2R)-1-[(2S)-2-[[(2S)-2-[[9-oxo-9-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[(2R)-2-phenylmethoxycarbonylpyrrolidin-1-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]nonanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate has a molecular weight of 1151.41 g/mol, XLogP of 8.10, 30 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R)-1-[(2S)-2-[[(2S)-2-[[9-oxo-9-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[(2R)-2-phenylmethoxycarbonylpyrrolidin-1-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]nonanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 53473369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).