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

C28H35N5O8 — CID 23647843

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

2-[4-[(2S,3R,4S)-3,4-dihydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid (PubChem CID 23647843) has the molecular formula C28H35N5O8 and a molecular weight of 569.62 g/mol. Its IUPAC name is 2-[4-[(2S,3R,4S)-3,4-dihydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(2S,3R,4S)-3,4-dihydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid
• PubChem CID: 23647843
• Molecular Formula: C28H35N5O8
• Molecular Weight: 569.62 g/mol
• Exact Mass: 569.25
• IUPAC Name: 2-[4-[(2S,3R,4S)-3,4-dihydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid
• SMILES: COc1cc(CC(=O)N2C[C@H](O)[C@H](O)[C@H]2C(=O)N2CCN(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C28H35N5O8/c1-17-5-3-4-6-19(17)29-28(40)30-20-8-7-18(13-22(20)41-2)14-23(35)33-15-21(34)26(38)25(33)27(39)32-11-9-31(10-12-32)16-24(36)37/h3-8,13,21,25-26,34,38H,9-12,14-16H2,1-2H3,(H,36,37)(H2,29,30,40)/t21-,25-,26-/m0/s1
• InChIKey: WNRYHJYBMLVVMG-MZBJOSPHSA-N
• XLogP: 0.35
• TPSA: 171.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.62
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[4-[(2S,3R,4S)-3,4-dihydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid (CID 23647843) is 2-[4-[(2S,3R,4S)-3,4-dihydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid.

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

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

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

The InChIKey is WNRYHJYBMLVVMG-MZBJOSPHSA-N. The full InChI is InChI=1S/C28H35N5O8/c1-17-5-3-4-6-19(17)29-28(40)30-20-8-7-18(13-22(20)41-2)14-23(35)33-15-21(34)26(38)25(33)27(39)32-11-9-31(10-12-32)16-24(36)37/h3-8,13,21,25-26,34,38H,9-12,14-16H2,1-2H3,(H,36,37)(H2,29,30,40)/t21-,25-,26-/m0/s1.

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

2-[4-[(2S,3R,4S)-3,4-dihydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid has a molecular weight of 569.62 g/mol, XLogP of 0.35, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2S,3R,4S)-3,4-dihydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 23647843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).