(2R)-N-[(2S)-1-[[(3S)-6-[benzyl(2-cyanoethyl)amino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide

C33H51N5O3 — CID 91314916

About (2R)-N-[(2S)-1-[[(3S)-6-[benzyl(2-cyanoethyl)amino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide

(2R)-N-[(2S)-1-[[(3S)-6-[benzyl(2-cyanoethyl)amino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (PubChem CID 91314916) has the molecular formula C33H51N5O3 and a molecular weight of 565.80 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[[(3S)-6-[benzyl(2-cyanoethyl)amino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-1-[[(3S)-6-[benzyl(2-cyanoethyl)amino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
• PubChem CID: 91314916
• Molecular Formula: C33H51N5O3
• Molecular Weight: 565.80 g/mol
• Exact Mass: 565.40
• IUPAC Name: (2R)-N-[(2S)-1-[[(3S)-6-[benzyl(2-cyanoethyl)amino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
• SMILES: CC(=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C(C)C)C(C)C)C(=O)N(CCC#N)Cc1ccccc1
• InChI: InChI=1S/C33H51N5O3/c1-23(2)29(21-26(7)32(40)37(19-14-18-34)22-27-15-10-9-11-16-27)36(8)33(41)30(24(3)4)35-31(39)28-17-12-13-20-38(28)25(5)6/h9-11,15-16,21,23-25,28-30H,12-14,17,19-20,22H2,1-8H3,(H,35,39)/t28-,29-,30+/m1/s1
• InChIKey: IPWOFEFRXUUGTC-OCBJUFRSSA-N
• XLogP: 4.76
• TPSA: 96.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.80
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
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-[[(3S)-6-[benzyl(2-cyanoethyl)amino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?

The IUPAC name of (2R)-N-[(2S)-1-[[(3S)-6-[benzyl(2-cyanoethyl)amino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (CID 91314916) is (2R)-N-[(2S)-1-[[(3S)-6-[benzyl(2-cyanoethyl)amino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide.

What is the SMILES notation for (2R)-N-[(2S)-1-[[(3S)-6-[benzyl(2-cyanoethyl)amino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?

The canonical SMILES for (2R)-N-[(2S)-1-[[(3S)-6-[benzyl(2-cyanoethyl)amino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide is CC(=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C(C)C)C(C)C)C(=O)N(CCC#N)Cc1ccccc1.

What is the InChIKey of (2R)-N-[(2S)-1-[[(3S)-6-[benzyl(2-cyanoethyl)amino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?

The InChIKey is IPWOFEFRXUUGTC-OCBJUFRSSA-N. The full InChI is InChI=1S/C33H51N5O3/c1-23(2)29(21-26(7)32(40)37(19-14-18-34)22-27-15-10-9-11-16-27)36(8)33(41)30(24(3)4)35-31(39)28-17-12-13-20-38(28)25(5)6/h9-11,15-16,21,23-25,28-30H,12-14,17,19-20,22H2,1-8H3,(H,35,39)/t28-,29-,30+/m1/s1.

What are the key properties of (2R)-N-[(2S)-1-[[(3S)-6-[benzyl(2-cyanoethyl)amino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?

(2R)-N-[(2S)-1-[[(3S)-6-[benzyl(2-cyanoethyl)amino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide has a molecular weight of 565.80 g/mol, XLogP of 4.76, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-1-[[(3S)-6-[benzyl(2-cyanoethyl)amino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide is sourced from PubChem (CID 91314916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).