(2R)-1-[(2S)-2-[[2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1,3-dihydroindene-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid

C42H50N4O9 — CID 58726206

About (2R)-1-[(2S)-2-[[2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1,3-dihydroindene-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid

(2R)-1-[(2S)-2-[[2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1,3-dihydroindene-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 58726206) has the molecular formula C42H50N4O9 and a molecular weight of 754.88 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-[[2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1,3-dihydroindene-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-1-[(2S)-2-[[2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1,3-dihydroindene-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 58726206
• Molecular Formula: C42H50N4O9
• Molecular Weight: 754.88 g/mol
• Exact Mass: 754.36
• IUPAC Name: (2R)-1-[(2S)-2-[[2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1,3-dihydroindene-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCCCOC(=O)c1ccccc1)C(=O)NC1(C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)O)Cc2ccccc2C1
• InChI: InChI=1S/C42H50N4O9/c1-41(2,3)55-40(53)44-32(21-12-13-24-54-38(51)29-17-8-5-9-18-29)35(47)45-42(26-30-19-10-11-20-31(30)27-42)39(52)43-33(25-28-15-6-4-7-16-28)36(48)46-23-14-22-34(46)37(49)50/h4-11,15-20,32-34H,12-14,21-27H2,1-3H3,(H,43,52)(H,44,53)(H,45,47)(H,49,50)/t32-,33-,34+/m0/s1
• InChIKey: UXCORTYYYIQCLI-DHWXLLNHSA-N
• XLogP: 4.36
• TPSA: 180.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	754.88
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-[[2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1,3-dihydroindene-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2R)-1-[(2S)-2-[[2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1,3-dihydroindene-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid (CID 58726206) is (2R)-1-[(2S)-2-[[2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1,3-dihydroindene-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2R)-1-[(2S)-2-[[2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1,3-dihydroindene-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2R)-1-[(2S)-2-[[2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1,3-dihydroindene-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N[C@@H](CCCCOC(=O)c1ccccc1)C(=O)NC1(C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)O)Cc2ccccc2C1.

What is the InChIKey of (2R)-1-[(2S)-2-[[2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1,3-dihydroindene-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is UXCORTYYYIQCLI-DHWXLLNHSA-N. The full InChI is InChI=1S/C42H50N4O9/c1-41(2,3)55-40(53)44-32(21-12-13-24-54-38(51)29-17-8-5-9-18-29)35(47)45-42(26-30-19-10-11-20-31(30)27-42)39(52)43-33(25-28-15-6-4-7-16-28)36(48)46-23-14-22-34(46)37(49)50/h4-11,15-20,32-34H,12-14,21-27H2,1-3H3,(H,43,52)(H,44,53)(H,45,47)(H,49,50)/t32-,33-,34+/m0/s1.

What are the key properties of (2R)-1-[(2S)-2-[[2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1,3-dihydroindene-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid?

(2R)-1-[(2S)-2-[[2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1,3-dihydroindene-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 754.88 g/mol, XLogP of 4.36, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(2S)-2-[[2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1,3-dihydroindene-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 58726206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).