2-[(4R)-1-[4-[[1-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]phenyl]-2,5-dioxoimidazolidin-4-yl]acetic acid

C23H23ClN6O7 — CID 68807033

About 2-[(4R)-1-[4-[[1-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]phenyl]-2,5-dioxoimidazolidin-4-yl]acetic acid

2-[(4R)-1-[4-[[1-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]phenyl]-2,5-dioxoimidazolidin-4-yl]acetic acid (PubChem CID 68807033) has the molecular formula C23H23ClN6O7 and a molecular weight of 530.93 g/mol. Its IUPAC name is 2-[(4R)-1-[4-[[1-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]phenyl]-2,5-dioxoimidazolidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(4R)-1-[4-[[1-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]phenyl]-2,5-dioxoimidazolidin-4-yl]acetic acid
• PubChem CID: 68807033
• Molecular Formula: C23H23ClN6O7
• Molecular Weight: 530.93 g/mol
• Exact Mass: 530.13
• IUPAC Name: 2-[(4R)-1-[4-[[1-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]phenyl]-2,5-dioxoimidazolidin-4-yl]acetic acid
• SMILES: COC1CC(C(=O)Nc2ccc(N3C(=O)N[C@H](CC(=O)O)C3=O)cc2)N(C(=O)Nc2ccc(Cl)cn2)C1
• InChI: InChI=1S/C23H23ClN6O7/c1-37-15-8-17(29(11-15)22(35)28-18-7-2-12(24)10-25-18)20(33)26-13-3-5-14(6-4-13)30-21(34)16(9-19(31)32)27-23(30)36/h2-7,10,15-17H,8-9,11H2,1H3,(H,26,33)(H,27,36)(H,31,32)(H,25,28,35)/t15?,16-,17?/m1/s1
• InChIKey: UEKMPJXVWPUNCX-AQFXKWCLSA-N
• XLogP: 1.89
• TPSA: 170.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.93
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-1-[4-[[1-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]phenyl]-2,5-dioxoimidazolidin-4-yl]acetic acid?

The IUPAC name of 2-[(4R)-1-[4-[[1-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]phenyl]-2,5-dioxoimidazolidin-4-yl]acetic acid (CID 68807033) is 2-[(4R)-1-[4-[[1-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]phenyl]-2,5-dioxoimidazolidin-4-yl]acetic acid.

What is the SMILES notation for 2-[(4R)-1-[4-[[1-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]phenyl]-2,5-dioxoimidazolidin-4-yl]acetic acid?

The canonical SMILES for 2-[(4R)-1-[4-[[1-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]phenyl]-2,5-dioxoimidazolidin-4-yl]acetic acid is COC1CC(C(=O)Nc2ccc(N3C(=O)N[C@H](CC(=O)O)C3=O)cc2)N(C(=O)Nc2ccc(Cl)cn2)C1.

What is the InChIKey of 2-[(4R)-1-[4-[[1-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]phenyl]-2,5-dioxoimidazolidin-4-yl]acetic acid?

The InChIKey is UEKMPJXVWPUNCX-AQFXKWCLSA-N. The full InChI is InChI=1S/C23H23ClN6O7/c1-37-15-8-17(29(11-15)22(35)28-18-7-2-12(24)10-25-18)20(33)26-13-3-5-14(6-4-13)30-21(34)16(9-19(31)32)27-23(30)36/h2-7,10,15-17H,8-9,11H2,1H3,(H,26,33)(H,27,36)(H,31,32)(H,25,28,35)/t15?,16-,17?/m1/s1.

What are the key properties of 2-[(4R)-1-[4-[[1-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]phenyl]-2,5-dioxoimidazolidin-4-yl]acetic acid?

2-[(4R)-1-[4-[[1-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]phenyl]-2,5-dioxoimidazolidin-4-yl]acetic acid has a molecular weight of 530.93 g/mol, XLogP of 1.89, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R)-1-[4-[[1-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]phenyl]-2,5-dioxoimidazolidin-4-yl]acetic acid is sourced from PubChem (CID 68807033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).