2-[4-[(2S,4R)-1-[2-[4-[(2-aminophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-hydroxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid;2-[4-[(2S,4R)-4-hydroxy-1-[2-[4-[(2-hydroxyphenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid;2-[1-[(2S,4R)-4-methoxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid

C84H105N15O22 — CID 161463260

About 2-[4-[(2S,4R)-1-[2-[4-[(2-aminophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-hydroxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid;2-[4-[(2S,4R)-4-hydroxy-1-[2-[4-[(2-hydroxyphenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid;2-[1-[(2S,4R)-4-methoxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid

2-[4-[(2S,4R)-1-[2-[4-[(2-aminophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-hydroxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid;2-[4-[(2S,4R)-4-hydroxy-1-[2-[4-[(2-hydroxyphenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid;2-[1-[(2S,4R)-4-methoxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid (PubChem CID 161463260) has the molecular formula C84H105N15O22 and a molecular weight of 1676.85 g/mol. Its IUPAC name is 2-[4-[(2S,4R)-1-[2-[4-[(2-aminophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-hydroxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid;2-[4-[(2S,4R)-4-hydroxy-1-[2-[4-[(2-hydroxyphenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid;2-[1-[(2S,4R)-4-methoxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(2S,4R)-1-[2-[4-[(2-aminophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-hydroxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid;2-[4-[(2S,4R)-4-hydroxy-1-[2-[4-[(2-hydroxyphenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid;2-[1-[(2S,4R)-4-methoxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid
• PubChem CID: 161463260
• Molecular Formula: C84H105N15O22
• Molecular Weight: 1676.85 g/mol
• Exact Mass: 1675.76
• IUPAC Name: 2-[4-[(2S,4R)-1-[2-[4-[(2-aminophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-hydroxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid;2-[4-[(2S,4R)-4-hydroxy-1-[2-[4-[(2-hydroxyphenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid;2-[1-[(2S,4R)-4-methoxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid
• SMILES: COc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)N2CCN(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1N.COc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)N2CCN(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1O.COc1cc(CC(=O)N2C[C@H](OC)C[C@H]2C(=O)N2CCC(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C30H38N4O7.C27H34N6O7.C27H33N5O8/c1-19-6-4-5-7-23(19)31-30(39)32-24-9-8-21(14-26(24)41-3)15-27(35)34-18-22(40-2)17-25(34)29(38)33-12-10-20(11-13-33)16-28(36)37;1-40-23-12-17(6-7-21(23)30-27(39)29-20-5-3-2-4-19(20)28)13-24(35)33-15-18(34)14-22(33)26(38)32-10-8-31(9-11-32)16-25(36)37;1-40-23-12-17(6-7-20(23)29-27(39)28-19-4-2-3-5-22(19)34)13-24(35)32-15-18(33)14-21(32)26(38)31-10-8-30(9-11-31)16-25(36)37/h4-9,14,20,22,25H,10-13,15-18H2,1-3H3,(H,36,37)(H2,31,32,39);2-7,12,18,22,34H,8-11,13-16,28H2,1H3,(H,36,37)(H2,29,30,39);2-7,12,18,21,33-34H,8-11,13-16H2,1H3,(H,36,37)(H2,28,29,39)/t22-,25+;18-,22+;18-,21+/m111/s1
• InChIKey: WCCBRBHOWFKICA-KFFUDQFISA-N
• XLogP: 4.95
• TPSA: 487.26 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 22
• Rotatable Bonds: 25
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1676.85
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S,4R)-1-[2-[4-[(2-aminophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-hydroxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid;2-[4-[(2S,4R)-4-hydroxy-1-[2-[4-[(2-hydroxyphenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid;2-[1-[(2S,4R)-4-methoxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid?

The IUPAC name of 2-[4-[(2S,4R)-1-[2-[4-[(2-aminophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-hydroxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid;2-[4-[(2S,4R)-4-hydroxy-1-[2-[4-[(2-hydroxyphenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid;2-[1-[(2S,4R)-4-methoxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid (CID 161463260) is 2-[4-[(2S,4R)-1-[2-[4-[(2-aminophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-hydroxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid;2-[4-[(2S,4R)-4-hydroxy-1-[2-[4-[(2-hydroxyphenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid;2-[1-[(2S,4R)-4-methoxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid.

What is the SMILES notation for 2-[4-[(2S,4R)-1-[2-[4-[(2-aminophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-hydroxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid;2-[4-[(2S,4R)-4-hydroxy-1-[2-[4-[(2-hydroxyphenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid;2-[1-[(2S,4R)-4-methoxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid?

The canonical SMILES for 2-[4-[(2S,4R)-1-[2-[4-[(2-aminophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-hydroxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid;2-[4-[(2S,4R)-4-hydroxy-1-[2-[4-[(2-hydroxyphenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid;2-[1-[(2S,4R)-4-methoxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid is COc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)N2CCN(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1N.COc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)N2CCN(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1O.COc1cc(CC(=O)N2C[C@H](OC)C[C@H]2C(=O)N2CCC(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C.

What is the InChIKey of 2-[4-[(2S,4R)-1-[2-[4-[(2-aminophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-hydroxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid;2-[4-[(2S,4R)-4-hydroxy-1-[2-[4-[(2-hydroxyphenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid;2-[1-[(2S,4R)-4-methoxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid?

The InChIKey is WCCBRBHOWFKICA-KFFUDQFISA-N. The full InChI is InChI=1S/C30H38N4O7.C27H34N6O7.C27H33N5O8/c1-19-6-4-5-7-23(19)31-30(39)32-24-9-8-21(14-26(24)41-3)15-27(35)34-18-22(40-2)17-25(34)29(38)33-12-10-20(11-13-33)16-28(36)37;1-40-23-12-17(6-7-21(23)30-27(39)29-20-5-3-2-4-19(20)28)13-24(35)33-15-18(34)14-22(33)26(38)32-10-8-31(9-11-32)16-25(36)37;1-40-23-12-17(6-7-20(23)29-27(39)28-19-4-2-3-5-22(19)34)13-24(35)32-15-18(33)14-21(32)26(38)31-10-8-30(9-11-31)16-25(36)37/h4-9,14,20,22,25H,10-13,15-18H2,1-3H3,(H,36,37)(H2,31,32,39);2-7,12,18,22,34H,8-11,13-16,28H2,1H3,(H,36,37)(H2,29,30,39);2-7,12,18,21,33-34H,8-11,13-16H2,1H3,(H,36,37)(H2,28,29,39)/t22-,25+;18-,22+;18-,21+/m111/s1.

What are the key properties of 2-[4-[(2S,4R)-1-[2-[4-[(2-aminophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-hydroxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid;2-[4-[(2S,4R)-4-hydroxy-1-[2-[4-[(2-hydroxyphenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid;2-[1-[(2S,4R)-4-methoxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid?

2-[4-[(2S,4R)-1-[2-[4-[(2-aminophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-hydroxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid;2-[4-[(2S,4R)-4-hydroxy-1-[2-[4-[(2-hydroxyphenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid;2-[1-[(2S,4R)-4-methoxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid has a molecular weight of 1676.85 g/mol, XLogP of 4.95, 25 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2S,4R)-1-[2-[4-[(2-aminophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-hydroxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid;2-[4-[(2S,4R)-4-hydroxy-1-[2-[4-[(2-hydroxyphenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid;2-[1-[(2S,4R)-4-methoxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 161463260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).