(2R)-N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-[(2S)-2-(naphthalen-2-ylcarbamoyl)pyrrolidin-1-yl]-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide

C37H53N5O4 — CID 59721779

About (2R)-N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-[(2S)-2-(naphthalen-2-ylcarbamoyl)pyrrolidin-1-yl]-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide

(2R)-N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-[(2S)-2-(naphthalen-2-ylcarbamoyl)pyrrolidin-1-yl]-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide (PubChem CID 59721779) has the molecular formula C37H53N5O4 and a molecular weight of 631.86 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-[(2S)-2-(naphthalen-2-ylcarbamoyl)pyrrolidin-1-yl]-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-[(2S)-2-(naphthalen-2-ylcarbamoyl)pyrrolidin-1-yl]-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide
• PubChem CID: 59721779
• Molecular Formula: C37H53N5O4
• Molecular Weight: 631.86 g/mol
• Exact Mass: 631.41
• IUPAC Name: (2R)-N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-[(2S)-2-(naphthalen-2-ylcarbamoyl)pyrrolidin-1-yl]-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide
• SMILES: C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)Nc1ccc2ccccc2c1
• InChI: InChI=1S/C37H53N5O4/c1-24(2)31(41(8)36(46)32(37(4,5)6)39-33(43)29-16-11-12-20-40(29)7)22-25(3)35(45)42-21-13-17-30(42)34(44)38-28-19-18-26-14-9-10-15-27(26)23-28/h9-10,14-15,18-19,22-24,29-32H,11-13,16-17,20-21H2,1-8H3,(H,38,44)(H,39,43)/b25-22+/t29-,30+,31-,32-/m1/s1
• InChIKey: AROQLOYMUVUGTN-DOEPPOQJSA-N
• XLogP: 5.21
• TPSA: 102.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.86
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-[(2S)-2-(naphthalen-2-ylcarbamoyl)pyrrolidin-1-yl]-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide?

The IUPAC name of (2R)-N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-[(2S)-2-(naphthalen-2-ylcarbamoyl)pyrrolidin-1-yl]-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide (CID 59721779) is (2R)-N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-[(2S)-2-(naphthalen-2-ylcarbamoyl)pyrrolidin-1-yl]-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide.

What is the SMILES notation for (2R)-N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-[(2S)-2-(naphthalen-2-ylcarbamoyl)pyrrolidin-1-yl]-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide?

The canonical SMILES for (2R)-N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-[(2S)-2-(naphthalen-2-ylcarbamoyl)pyrrolidin-1-yl]-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide is C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)Nc1ccc2ccccc2c1.

What is the InChIKey of (2R)-N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-[(2S)-2-(naphthalen-2-ylcarbamoyl)pyrrolidin-1-yl]-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide?

The InChIKey is AROQLOYMUVUGTN-DOEPPOQJSA-N. The full InChI is InChI=1S/C37H53N5O4/c1-24(2)31(41(8)36(46)32(37(4,5)6)39-33(43)29-16-11-12-20-40(29)7)22-25(3)35(45)42-21-13-17-30(42)34(44)38-28-19-18-26-14-9-10-15-27(26)23-28/h9-10,14-15,18-19,22-24,29-32H,11-13,16-17,20-21H2,1-8H3,(H,38,44)(H,39,43)/b25-22+/t29-,30+,31-,32-/m1/s1.

What are the key properties of (2R)-N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-[(2S)-2-(naphthalen-2-ylcarbamoyl)pyrrolidin-1-yl]-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide?

(2R)-N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-[(2S)-2-(naphthalen-2-ylcarbamoyl)pyrrolidin-1-yl]-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide has a molecular weight of 631.86 g/mol, XLogP of 5.21, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-[(2S)-2-(naphthalen-2-ylcarbamoyl)pyrrolidin-1-yl]-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide is sourced from PubChem (CID 59721779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).