(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-[4-(6-chloro-2-pyridinyl)phenyl]-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide

C27H34ClN5O5 — CID 177375012

About (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-[4-(6-chloro-2-pyridinyl)phenyl]-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-[4-(6-chloro-2-pyridinyl)phenyl]-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 177375012) has the molecular formula C27H34ClN5O5 and a molecular weight of 544.05 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-[4-(6-chloro-2-pyridinyl)phenyl]-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-[4-(6-chloro-2-pyridinyl)phenyl]-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 177375012
• Molecular Formula: C27H34ClN5O5
• Molecular Weight: 544.05 g/mol
• Exact Mass: 543.22
• IUPAC Name: (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-[4-(6-chloro-2-pyridinyl)phenyl]-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2cccc(Cl)n2)cc1)C(N)=O)C(C)(C)C
• InChI: InChI=1S/C27H34ClN5O5/c1-15(34)30-23(27(2,3)4)26(38)33-14-18(35)13-21(33)25(37)32-20(24(29)36)12-16-8-10-17(11-9-16)19-6-5-7-22(28)31-19/h5-11,18,20-21,23,35H,12-14H2,1-4H3,(H2,29,36)(H,30,34)(H,32,37)/t18-,20-,21+,23-/m1/s1
• InChIKey: ZYXWFGAKLBFZNZ-WRHDZBKDSA-N
• XLogP: 1.43
• TPSA: 154.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.05
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-[4-(6-chloro-2-pyridinyl)phenyl]-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-[4-(6-chloro-2-pyridinyl)phenyl]-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide (CID 177375012) is (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-[4-(6-chloro-2-pyridinyl)phenyl]-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-[4-(6-chloro-2-pyridinyl)phenyl]-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-[4-(6-chloro-2-pyridinyl)phenyl]-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide is CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2cccc(Cl)n2)cc1)C(N)=O)C(C)(C)C.

What is the InChIKey of (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-[4-(6-chloro-2-pyridinyl)phenyl]-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is ZYXWFGAKLBFZNZ-WRHDZBKDSA-N. The full InChI is InChI=1S/C27H34ClN5O5/c1-15(34)30-23(27(2,3)4)26(38)33-14-18(35)13-21(33)25(37)32-20(24(29)36)12-16-8-10-17(11-9-16)19-6-5-7-22(28)31-19/h5-11,18,20-21,23,35H,12-14H2,1-4H3,(H2,29,36)(H,30,34)(H,32,37)/t18-,20-,21+,23-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-[4-(6-chloro-2-pyridinyl)phenyl]-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-[4-(6-chloro-2-pyridinyl)phenyl]-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 544.05 g/mol, XLogP of 1.43, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-[4-(6-chloro-2-pyridinyl)phenyl]-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 177375012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).