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

C32H52N4O4 — CID 123365388

About (2R)-N-[(2S)-1-[[6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]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-[[6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]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 123365388) has the molecular formula C32H52N4O4 and a molecular weight of 556.79 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[[6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]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-[[6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]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: 123365388
• Molecular Formula: C32H52N4O4
• Molecular Weight: 556.79 g/mol
• Exact Mass: 556.40
• IUPAC Name: (2R)-N-[(2S)-1-[[6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]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(=CC(C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C(C)C)C(C)C)C(=O)N[C@H](CO)Cc1ccccc1
• InChI: InChI=1S/C32H52N4O4/c1-21(2)28(18-24(7)30(38)33-26(20-37)19-25-14-10-9-11-15-25)35(8)32(40)29(22(3)4)34-31(39)27-16-12-13-17-36(27)23(5)6/h9-11,14-15,18,21-23,26-29,37H,12-13,16-17,19-20H2,1-8H3,(H,33,38)(H,34,39)/t26-,27+,28?,29-/m0/s1
• InChIKey: URRXQDRLJWMYLQ-VKAIGLIFSA-N
• XLogP: 3.54
• TPSA: 101.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.79
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	3
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-[[6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]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-[[6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (CID 123365388) is (2R)-N-[(2S)-1-[[6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]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-[[6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]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-[[6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]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(=CC(C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C(C)C)C(C)C)C(=O)N[C@H](CO)Cc1ccccc1.

What is the InChIKey of (2R)-N-[(2S)-1-[[6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]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 URRXQDRLJWMYLQ-VKAIGLIFSA-N. The full InChI is InChI=1S/C32H52N4O4/c1-21(2)28(18-24(7)30(38)33-26(20-37)19-25-14-10-9-11-15-25)35(8)32(40)29(22(3)4)34-31(39)27-16-12-13-17-36(27)23(5)6/h9-11,14-15,18,21-23,26-29,37H,12-13,16-17,19-20H2,1-8H3,(H,33,38)(H,34,39)/t26-,27+,28?,29-/m0/s1.

What are the key properties of (2R)-N-[(2S)-1-[[6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]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-[[6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]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 556.79 g/mol, XLogP of 3.54, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-1-[[6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]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 123365388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).