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

C29H37N5O6 — CID 58828992

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

2-[4-[(2S,3R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-3-methylpyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid (PubChem CID 58828992) has the molecular formula C29H37N5O6 and a molecular weight of 551.64 g/mol. Its IUPAC name is 2-[4-[(2S,3R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-3-methylpyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(2S,3R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-3-methylpyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid
• PubChem CID: 58828992
• Molecular Formula: C29H37N5O6
• Molecular Weight: 551.64 g/mol
• Exact Mass: 551.27
• IUPAC Name: 2-[4-[(2S,3R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-3-methylpyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid
• SMILES: COc1cc(CC(=O)N2CC[C@@H](C)[C@H]2C(=O)N2CCN(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C29H37N5O6/c1-19-6-4-5-7-22(19)30-29(39)31-23-9-8-21(16-24(23)40-3)17-25(35)34-11-10-20(2)27(34)28(38)33-14-12-32(13-15-33)18-26(36)37/h4-9,16,20,27H,10-15,17-18H2,1-3H3,(H,36,37)(H2,30,31,39)/t20-,27+/m1/s1
• InChIKey: NNLJYMZZRUSQDW-HRFSGMKKSA-N
• XLogP: 2.66
• TPSA: 131.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.64
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[4-[(2S,3R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-3-methylpyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid (CID 58828992) is 2-[4-[(2S,3R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-3-methylpyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid.

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

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

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

The InChIKey is NNLJYMZZRUSQDW-HRFSGMKKSA-N. The full InChI is InChI=1S/C29H37N5O6/c1-19-6-4-5-7-22(19)30-29(39)31-23-9-8-21(16-24(23)40-3)17-25(35)34-11-10-20(2)27(34)28(38)33-14-12-32(13-15-33)18-26(36)37/h4-9,16,20,27H,10-15,17-18H2,1-3H3,(H,36,37)(H2,30,31,39)/t20-,27+/m1/s1.

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

2-[4-[(2S,3R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-3-methylpyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid has a molecular weight of 551.64 g/mol, XLogP of 2.66, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2S,3R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-3-methylpyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 58828992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).