(2S,4R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-methoxy-4-(4-phenylphenyl)pyrrolidine-2-carboxylic acid

C29H38N2O6 — CID 66752621

About (2S,4R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-methoxy-4-(4-phenylphenyl)pyrrolidine-2-carboxylic acid

(2S,4R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-methoxy-4-(4-phenylphenyl)pyrrolidine-2-carboxylic acid (PubChem CID 66752621) has the molecular formula C29H38N2O6 and a molecular weight of 510.63 g/mol. Its IUPAC name is (2S,4R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-methoxy-4-(4-phenylphenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-methoxy-4-(4-phenylphenyl)pyrrolidine-2-carboxylic acid
• PubChem CID: 66752621
• Molecular Formula: C29H38N2O6
• Molecular Weight: 510.63 g/mol
• Exact Mass: 510.27
• IUPAC Name: (2S,4R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-methoxy-4-(4-phenylphenyl)pyrrolidine-2-carboxylic acid
• SMILES: CO[C@@]1(c2ccc(-c3ccccc3)cc2)C[C@@H](C(=O)O)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C1
• InChI: InChI=1S/C29H38N2O6/c1-27(2,3)23(30-26(35)37-28(4,5)6)24(32)31-18-29(36-7,17-22(31)25(33)34)21-15-13-20(14-16-21)19-11-9-8-10-12-19/h8-16,22-23H,17-18H2,1-7H3,(H,30,35)(H,33,34)/t22-,23?,29-/m0/s1
• InChIKey: IBZCKPKTZPHIRE-PIZRKSBESA-N
• XLogP: 4.82
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.63
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-methoxy-4-(4-phenylphenyl)pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,4R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-methoxy-4-(4-phenylphenyl)pyrrolidine-2-carboxylic acid (CID 66752621) is (2S,4R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-methoxy-4-(4-phenylphenyl)pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,4R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-methoxy-4-(4-phenylphenyl)pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,4R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-methoxy-4-(4-phenylphenyl)pyrrolidine-2-carboxylic acid is CO[C@@]1(c2ccc(-c3ccccc3)cc2)C[C@@H](C(=O)O)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C1.

What is the InChIKey of (2S,4R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-methoxy-4-(4-phenylphenyl)pyrrolidine-2-carboxylic acid?

The InChIKey is IBZCKPKTZPHIRE-PIZRKSBESA-N. The full InChI is InChI=1S/C29H38N2O6/c1-27(2,3)23(30-26(35)37-28(4,5)6)24(32)31-18-29(36-7,17-22(31)25(33)34)21-15-13-20(14-16-21)19-11-9-8-10-12-19/h8-16,22-23H,17-18H2,1-7H3,(H,30,35)(H,33,34)/t22-,23?,29-/m0/s1.

What are the key properties of (2S,4R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-methoxy-4-(4-phenylphenyl)pyrrolidine-2-carboxylic acid?

(2S,4R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-methoxy-4-(4-phenylphenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 510.63 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-methoxy-4-(4-phenylphenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 66752621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).