(2S)-1-[(2S)-2-[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]oxy-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid

C30H45N3O8 — CID 46180295

About (2S)-1-[(2S)-2-[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]oxy-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]oxy-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 46180295) has the molecular formula C30H45N3O8 and a molecular weight of 575.70 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]oxy-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]oxy-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 46180295
• Molecular Formula: C30H45N3O8
• Molecular Weight: 575.70 g/mol
• Exact Mass: 575.32
• IUPAC Name: (2S)-1-[(2S)-2-[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]oxy-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N(C)[C@H](C(=O)O[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O)C(C)C
• InChI: InChI=1S/C30H45N3O8/c1-18(2)23(31-29(39)41-30(5,6)7)26(35)32(8)24(19(3)4)28(38)40-22(17-20-13-10-9-11-14-20)25(34)33-16-12-15-21(33)27(36)37/h9-11,13-14,18-19,21-24H,12,15-17H2,1-8H3,(H,31,39)(H,36,37)/t21-,22-,23-,24-/m0/s1
• InChIKey: UJVRBVSWFVCIPM-ZJZGAYNASA-N
• XLogP: 3.25
• TPSA: 142.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.70
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]oxy-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[(2S)-2-[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]oxy-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid (CID 46180295) is (2S)-1-[(2S)-2-[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]oxy-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[(2S)-2-[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]oxy-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[(2S)-2-[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]oxy-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N(C)[C@H](C(=O)O[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O)C(C)C.

What is the InChIKey of (2S)-1-[(2S)-2-[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]oxy-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is UJVRBVSWFVCIPM-ZJZGAYNASA-N. The full InChI is InChI=1S/C30H45N3O8/c1-18(2)23(31-29(39)41-30(5,6)7)26(35)32(8)24(19(3)4)28(38)40-22(17-20-13-10-9-11-14-20)25(34)33-16-12-15-21(33)27(36)37/h9-11,13-14,18-19,21-24H,12,15-17H2,1-8H3,(H,31,39)(H,36,37)/t21-,22-,23-,24-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]oxy-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[(2S)-2-[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]oxy-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 575.70 g/mol, XLogP of 3.25, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]oxy-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 46180295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).