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

C35H41N5O7 — CID 23644723

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

2-[4-[(2S,3S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-3-phenylmethoxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid (PubChem CID 23644723) has the molecular formula C35H41N5O7 and a molecular weight of 643.74 g/mol. Its IUPAC name is 2-[4-[(2S,3S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-3-phenylmethoxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(2S,3S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-3-phenylmethoxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid
• PubChem CID: 23644723
• Molecular Formula: C35H41N5O7
• Molecular Weight: 643.74 g/mol
• Exact Mass: 643.30
• IUPAC Name: 2-[4-[(2S,3S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-3-phenylmethoxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid
• SMILES: COc1cc(CC(=O)N2CC[C@H](OCc3ccccc3)[C@H]2C(=O)N2CCN(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C35H41N5O7/c1-24-8-6-7-11-27(24)36-35(45)37-28-13-12-26(20-30(28)46-2)21-31(41)40-15-14-29(47-23-25-9-4-3-5-10-25)33(40)34(44)39-18-16-38(17-19-39)22-32(42)43/h3-13,20,29,33H,14-19,21-23H2,1-2H3,(H,42,43)(H2,36,37,45)/t29-,33-/m0/s1
• InChIKey: ORZYLGWNERRNIW-ZQAZVOLISA-N
• XLogP: 3.61
• TPSA: 140.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.74
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[4-[(2S,3S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-3-phenylmethoxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid (CID 23644723) is 2-[4-[(2S,3S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-3-phenylmethoxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid.

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

The canonical SMILES for 2-[4-[(2S,3S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-3-phenylmethoxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid is COc1cc(CC(=O)N2CC[C@H](OCc3ccccc3)[C@H]2C(=O)N2CCN(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C.

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

The InChIKey is ORZYLGWNERRNIW-ZQAZVOLISA-N. The full InChI is InChI=1S/C35H41N5O7/c1-24-8-6-7-11-27(24)36-35(45)37-28-13-12-26(20-30(28)46-2)21-31(41)40-15-14-29(47-23-25-9-4-3-5-10-25)33(40)34(44)39-18-16-38(17-19-39)22-32(42)43/h3-13,20,29,33H,14-19,21-23H2,1-2H3,(H,42,43)(H2,36,37,45)/t29-,33-/m0/s1.

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

2-[4-[(2S,3S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-3-phenylmethoxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid has a molecular weight of 643.74 g/mol, XLogP of 3.61, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2S,3S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-3-phenylmethoxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 23644723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).