(2S,4R)-1-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-4-[(5-chloro-2-pyridinyl)oxy]-N-[1-[2-(cyclopropylamino)-2-oxoacetyl]cyclopropyl]pyrrolidine-2-carboxamide

C31H43ClN4O6 — CID 158390516

About (2S,4R)-1-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-4-[(5-chloro-2-pyridinyl)oxy]-N-[1-[2-(cyclopropylamino)-2-oxoacetyl]cyclopropyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-4-[(5-chloro-2-pyridinyl)oxy]-N-[1-[2-(cyclopropylamino)-2-oxoacetyl]cyclopropyl]pyrrolidine-2-carboxamide (PubChem CID 158390516) has the molecular formula C31H43ClN4O6 and a molecular weight of 603.16 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-4-[(5-chloro-2-pyridinyl)oxy]-N-[1-[2-(cyclopropylamino)-2-oxoacetyl]cyclopropyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-4-[(5-chloro-2-pyridinyl)oxy]-N-[1-[2-(cyclopropylamino)-2-oxoacetyl]cyclopropyl]pyrrolidine-2-carboxamide
• PubChem CID: 158390516
• Molecular Formula: C31H43ClN4O6
• Molecular Weight: 603.16 g/mol
• Exact Mass: 602.29
• IUPAC Name: (2S,4R)-1-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-4-[(5-chloro-2-pyridinyl)oxy]-N-[1-[2-(cyclopropylamino)-2-oxoacetyl]cyclopropyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)(C)CC(=O)C[C@H](C(=O)N1C[C@H](Oc2ccc(Cl)cn2)C[C@H]1C(=O)NC1(C(=O)C(=O)NC2CC2)CC1)C(C)(C)C
• InChI: InChI=1S/C31H43ClN4O6/c1-29(2,3)15-20(37)13-22(30(4,5)6)28(41)36-17-21(42-24-10-7-18(32)16-33-24)14-23(36)26(39)35-31(11-12-31)25(38)27(40)34-19-8-9-19/h7,10,16,19,21-23H,8-9,11-15,17H2,1-6H3,(H,34,40)(H,35,39)/t21-,22-,23+/m1/s1
• InChIKey: GWXFZYPZSQDGAU-ZLNRFVROSA-N
• XLogP: 3.64
• TPSA: 134.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.16
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
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 (2S,4R)-1-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-4-[(5-chloro-2-pyridinyl)oxy]-N-[1-[2-(cyclopropylamino)-2-oxoacetyl]cyclopropyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-4-[(5-chloro-2-pyridinyl)oxy]-N-[1-[2-(cyclopropylamino)-2-oxoacetyl]cyclopropyl]pyrrolidine-2-carboxamide (CID 158390516) is (2S,4R)-1-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-4-[(5-chloro-2-pyridinyl)oxy]-N-[1-[2-(cyclopropylamino)-2-oxoacetyl]cyclopropyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-4-[(5-chloro-2-pyridinyl)oxy]-N-[1-[2-(cyclopropylamino)-2-oxoacetyl]cyclopropyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-4-[(5-chloro-2-pyridinyl)oxy]-N-[1-[2-(cyclopropylamino)-2-oxoacetyl]cyclopropyl]pyrrolidine-2-carboxamide is CC(C)(C)CC(=O)C[C@H](C(=O)N1C[C@H](Oc2ccc(Cl)cn2)C[C@H]1C(=O)NC1(C(=O)C(=O)NC2CC2)CC1)C(C)(C)C.

What is the InChIKey of (2S,4R)-1-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-4-[(5-chloro-2-pyridinyl)oxy]-N-[1-[2-(cyclopropylamino)-2-oxoacetyl]cyclopropyl]pyrrolidine-2-carboxamide?

The InChIKey is GWXFZYPZSQDGAU-ZLNRFVROSA-N. The full InChI is InChI=1S/C31H43ClN4O6/c1-29(2,3)15-20(37)13-22(30(4,5)6)28(41)36-17-21(42-24-10-7-18(32)16-33-24)14-23(36)26(39)35-31(11-12-31)25(38)27(40)34-19-8-9-19/h7,10,16,19,21-23H,8-9,11-15,17H2,1-6H3,(H,34,40)(H,35,39)/t21-,22-,23+/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-4-[(5-chloro-2-pyridinyl)oxy]-N-[1-[2-(cyclopropylamino)-2-oxoacetyl]cyclopropyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-4-[(5-chloro-2-pyridinyl)oxy]-N-[1-[2-(cyclopropylamino)-2-oxoacetyl]cyclopropyl]pyrrolidine-2-carboxamide has a molecular weight of 603.16 g/mol, XLogP of 3.64, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-4-[(5-chloro-2-pyridinyl)oxy]-N-[1-[2-(cyclopropylamino)-2-oxoacetyl]cyclopropyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 158390516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).