(2R)-2-[(2S)-4-methyl-2-[methyl-[(2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxypropanoyl]amino]pentanoyl]oxy-3-phenylpropanoic acid

C29H42N2O9 — CID 10973755

About (2R)-2-[(2S)-4-methyl-2-[methyl-[(2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxypropanoyl]amino]pentanoyl]oxy-3-phenylpropanoic acid

(2R)-2-[(2S)-4-methyl-2-[methyl-[(2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxypropanoyl]amino]pentanoyl]oxy-3-phenylpropanoic acid (PubChem CID 10973755) has the molecular formula C29H42N2O9 and a molecular weight of 562.66 g/mol. Its IUPAC name is (2R)-2-[(2S)-4-methyl-2-[methyl-[(2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxypropanoyl]amino]pentanoyl]oxy-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[(2S)-4-methyl-2-[methyl-[(2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxypropanoyl]amino]pentanoyl]oxy-3-phenylpropanoic acid
• PubChem CID: 10973755
• Molecular Formula: C29H42N2O9
• Molecular Weight: 562.66 g/mol
• Exact Mass: 562.29
• IUPAC Name: (2R)-2-[(2S)-4-methyl-2-[methyl-[(2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxypropanoyl]amino]pentanoyl]oxy-3-phenylpropanoic acid
• SMILES: CC(C)C[C@@H](C(=O)O[C@H](Cc1ccccc1)C(=O)O)N(C)C(=O)[C@@H](C)OC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C29H42N2O9/c1-18(2)16-22(27(36)39-23(25(33)34)17-20-12-9-8-10-13-20)30(7)24(32)19(3)38-26(35)21-14-11-15-31(21)28(37)40-29(4,5)6/h8-10,12-13,18-19,21-23H,11,14-17H2,1-7H3,(H,33,34)/t19-,21+,22+,23-/m1/s1
• InChIKey: CMVIYWYJPUXDIV-YPIGPJMWSA-N
• XLogP: 3.43
• TPSA: 139.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.66
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S)-4-methyl-2-[methyl-[(2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxypropanoyl]amino]pentanoyl]oxy-3-phenylpropanoic acid?

The IUPAC name of (2R)-2-[(2S)-4-methyl-2-[methyl-[(2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxypropanoyl]amino]pentanoyl]oxy-3-phenylpropanoic acid (CID 10973755) is (2R)-2-[(2S)-4-methyl-2-[methyl-[(2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxypropanoyl]amino]pentanoyl]oxy-3-phenylpropanoic acid.

What is the SMILES notation for (2R)-2-[(2S)-4-methyl-2-[methyl-[(2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxypropanoyl]amino]pentanoyl]oxy-3-phenylpropanoic acid?

The canonical SMILES for (2R)-2-[(2S)-4-methyl-2-[methyl-[(2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxypropanoyl]amino]pentanoyl]oxy-3-phenylpropanoic acid is CC(C)C[C@@H](C(=O)O[C@H](Cc1ccccc1)C(=O)O)N(C)C(=O)[C@@H](C)OC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C.

What is the InChIKey of (2R)-2-[(2S)-4-methyl-2-[methyl-[(2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxypropanoyl]amino]pentanoyl]oxy-3-phenylpropanoic acid?

The InChIKey is CMVIYWYJPUXDIV-YPIGPJMWSA-N. The full InChI is InChI=1S/C29H42N2O9/c1-18(2)16-22(27(36)39-23(25(33)34)17-20-12-9-8-10-13-20)30(7)24(32)19(3)38-26(35)21-14-11-15-31(21)28(37)40-29(4,5)6/h8-10,12-13,18-19,21-23H,11,14-17H2,1-7H3,(H,33,34)/t19-,21+,22+,23-/m1/s1.

What are the key properties of (2R)-2-[(2S)-4-methyl-2-[methyl-[(2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxypropanoyl]amino]pentanoyl]oxy-3-phenylpropanoic acid?

(2R)-2-[(2S)-4-methyl-2-[methyl-[(2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxypropanoyl]amino]pentanoyl]oxy-3-phenylpropanoic acid has a molecular weight of 562.66 g/mol, XLogP of 3.43, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2S)-4-methyl-2-[methyl-[(2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxypropanoyl]amino]pentanoyl]oxy-3-phenylpropanoic acid is sourced from PubChem (CID 10973755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).