2-[4-[(2S,4R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]piperazin-1-yl]-2-methylpropanoic acid

C37H45N5O7 — CID 23647854

About 2-[4-[(2S,4R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]piperazin-1-yl]-2-methylpropanoic acid

2-[4-[(2S,4R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]piperazin-1-yl]-2-methylpropanoic acid (PubChem CID 23647854) has the molecular formula C37H45N5O7 and a molecular weight of 671.80 g/mol. Its IUPAC name is 2-[4-[(2S,4R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]piperazin-1-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[4-[(2S,4R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]piperazin-1-yl]-2-methylpropanoic acid
• PubChem CID: 23647854
• Molecular Formula: C37H45N5O7
• Molecular Weight: 671.80 g/mol
• Exact Mass: 671.33
• IUPAC Name: 2-[4-[(2S,4R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]piperazin-1-yl]-2-methylpropanoic acid
• SMILES: COc1cc(CC(=O)N2C[C@H](OCc3ccccc3)C[C@H]2C(=O)N2CCN(C(C)(C)C(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C37H45N5O7/c1-25-10-8-9-13-29(25)38-36(47)39-30-15-14-27(20-32(30)48-4)21-33(43)42-23-28(49-24-26-11-6-5-7-12-26)22-31(42)34(44)40-16-18-41(19-17-40)37(2,3)35(45)46/h5-15,20,28,31H,16-19,21-24H2,1-4H3,(H,45,46)(H2,38,39,47)/t28-,31+/m1/s1
• InChIKey: XNMDBVVZDVBVRH-MVSFAKPFSA-N
• XLogP: 4.38
• TPSA: 140.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.80
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S,4R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]piperazin-1-yl]-2-methylpropanoic acid?

The IUPAC name of 2-[4-[(2S,4R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]piperazin-1-yl]-2-methylpropanoic acid (CID 23647854) is 2-[4-[(2S,4R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]piperazin-1-yl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[4-[(2S,4R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]piperazin-1-yl]-2-methylpropanoic acid?

The canonical SMILES for 2-[4-[(2S,4R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]piperazin-1-yl]-2-methylpropanoic acid is COc1cc(CC(=O)N2C[C@H](OCc3ccccc3)C[C@H]2C(=O)N2CCN(C(C)(C)C(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C.

What is the InChIKey of 2-[4-[(2S,4R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]piperazin-1-yl]-2-methylpropanoic acid?

The InChIKey is XNMDBVVZDVBVRH-MVSFAKPFSA-N. The full InChI is InChI=1S/C37H45N5O7/c1-25-10-8-9-13-29(25)38-36(47)39-30-15-14-27(20-32(30)48-4)21-33(43)42-23-28(49-24-26-11-6-5-7-12-26)22-31(42)34(44)40-16-18-41(19-17-40)37(2,3)35(45)46/h5-15,20,28,31H,16-19,21-24H2,1-4H3,(H,45,46)(H2,38,39,47)/t28-,31+/m1/s1.

What are the key properties of 2-[4-[(2S,4R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]piperazin-1-yl]-2-methylpropanoic acid?

2-[4-[(2S,4R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]piperazin-1-yl]-2-methylpropanoic acid has a molecular weight of 671.80 g/mol, XLogP of 4.38, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2S,4R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]piperazin-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 23647854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).