benzyl (2S)-2-[[(2S)-4-[2-(2-methoxyphenyl)ethylamino]-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

C30H36N4O7 — CID 166177031

About benzyl (2S)-2-[[(2S)-4-[2-(2-methoxyphenyl)ethylamino]-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[[(2S)-4-[2-(2-methoxyphenyl)ethylamino]-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 166177031) has the molecular formula C30H36N4O7 and a molecular weight of 564.64 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-4-[2-(2-methoxyphenyl)ethylamino]-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[(2S)-4-[2-(2-methoxyphenyl)ethylamino]-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 166177031
• Molecular Formula: C30H36N4O7
• Molecular Weight: 564.64 g/mol
• Exact Mass: 564.26
• IUPAC Name: benzyl (2S)-2-[[(2S)-4-[2-(2-methoxyphenyl)ethylamino]-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
• SMILES: COc1ccccc1CCNC(=O)C(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C30H36N4O7/c1-40-25-12-6-5-10-21(25)13-15-32-29(38)26(35)23(18-22-14-16-31-27(22)36)33-28(37)24-11-7-17-34(24)30(39)41-19-20-8-3-2-4-9-20/h2-6,8-10,12,22-24H,7,11,13-19H2,1H3,(H,31,36)(H,32,38)(H,33,37)/t22-,23-,24-/m0/s1
• InChIKey: MCNADLGJJOBHNK-HJOGWXRNSA-N
• XLogP: 1.74
• TPSA: 143.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.64
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-4-[2-(2-methoxyphenyl)ethylamino]-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of benzyl (2S)-2-[[(2S)-4-[2-(2-methoxyphenyl)ethylamino]-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 166177031) is benzyl (2S)-2-[[(2S)-4-[2-(2-methoxyphenyl)ethylamino]-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for benzyl (2S)-2-[[(2S)-4-[2-(2-methoxyphenyl)ethylamino]-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for benzyl (2S)-2-[[(2S)-4-[2-(2-methoxyphenyl)ethylamino]-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is COc1ccccc1CCNC(=O)C(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-2-[[(2S)-4-[2-(2-methoxyphenyl)ethylamino]-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is MCNADLGJJOBHNK-HJOGWXRNSA-N. The full InChI is InChI=1S/C30H36N4O7/c1-40-25-12-6-5-10-21(25)13-15-32-29(38)26(35)23(18-22-14-16-31-27(22)36)33-28(37)24-11-7-17-34(24)30(39)41-19-20-8-3-2-4-9-20/h2-6,8-10,12,22-24H,7,11,13-19H2,1H3,(H,31,36)(H,32,38)(H,33,37)/t22-,23-,24-/m0/s1.

What are the key properties of benzyl (2S)-2-[[(2S)-4-[2-(2-methoxyphenyl)ethylamino]-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

benzyl (2S)-2-[[(2S)-4-[2-(2-methoxyphenyl)ethylamino]-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 564.64 g/mol, XLogP of 1.74, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[(2S)-4-[2-(2-methoxyphenyl)ethylamino]-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 166177031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).