(2-morpholin-4-yl-1-phenylethyl) (2S)-1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate

C38H59N5O6 — CID 90753229

About (2-morpholin-4-yl-1-phenylethyl) (2S)-1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate

(2-morpholin-4-yl-1-phenylethyl) (2S)-1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate (PubChem CID 90753229) has the molecular formula C38H59N5O6 and a molecular weight of 681.92 g/mol. Its IUPAC name is (2-morpholin-4-yl-1-phenylethyl) (2S)-1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: (2-morpholin-4-yl-1-phenylethyl) (2S)-1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate
• PubChem CID: 90753229
• Molecular Formula: C38H59N5O6
• Molecular Weight: 681.92 g/mol
• Exact Mass: 681.45
• IUPAC Name: (2-morpholin-4-yl-1-phenylethyl) (2S)-1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate
• SMILES: CC(=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)C)C(=O)N1CCC[C@H]1C(=O)OC(CN1CCOCC1)c1ccccc1
• InChI: InChI=1S/C38H59N5O6/c1-26(2)32(41(7)37(46)34(27(3)4)39-35(44)30-16-11-12-18-40(30)6)24-28(5)36(45)43-19-13-17-31(43)38(47)49-33(29-14-9-8-10-15-29)25-42-20-22-48-23-21-42/h8-10,14-15,24,26-27,30-34H,11-13,16-23,25H2,1-7H3,(H,39,44)/t30-,31+,32-,33?,34+/m1/s1
• InChIKey: GDNUWLPGEVPVIZ-DNIDGDLHSA-N
• XLogP: 3.65
• TPSA: 111.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	681.92
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2-morpholin-4-yl-1-phenylethyl) (2S)-1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate?

The IUPAC name of (2-morpholin-4-yl-1-phenylethyl) (2S)-1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate (CID 90753229) is (2-morpholin-4-yl-1-phenylethyl) (2S)-1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for (2-morpholin-4-yl-1-phenylethyl) (2S)-1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate?

The canonical SMILES for (2-morpholin-4-yl-1-phenylethyl) (2S)-1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate is CC(=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)C)C(=O)N1CCC[C@H]1C(=O)OC(CN1CCOCC1)c1ccccc1.

What is the InChIKey of (2-morpholin-4-yl-1-phenylethyl) (2S)-1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate?

The InChIKey is GDNUWLPGEVPVIZ-DNIDGDLHSA-N. The full InChI is InChI=1S/C38H59N5O6/c1-26(2)32(41(7)37(46)34(27(3)4)39-35(44)30-16-11-12-18-40(30)6)24-28(5)36(45)43-19-13-17-31(43)38(47)49-33(29-14-9-8-10-15-29)25-42-20-22-48-23-21-42/h8-10,14-15,24,26-27,30-34H,11-13,16-23,25H2,1-7H3,(H,39,44)/t30-,31+,32-,33?,34+/m1/s1.

What are the key properties of (2-morpholin-4-yl-1-phenylethyl) (2S)-1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate?

(2-morpholin-4-yl-1-phenylethyl) (2S)-1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate has a molecular weight of 681.92 g/mol, XLogP of 3.65, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2-morpholin-4-yl-1-phenylethyl) (2S)-1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 90753229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).