cyclohexyl (2S)-1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate

C34H58N4O5 — CID 91372089

About cyclohexyl (2S)-1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate

cyclohexyl (2S)-1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate (PubChem CID 91372089) has the molecular formula C34H58N4O5 and a molecular weight of 602.86 g/mol. Its IUPAC name is cyclohexyl (2S)-1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: cyclohexyl (2S)-1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate
• PubChem CID: 91372089
• Molecular Formula: C34H58N4O5
• Molecular Weight: 602.86 g/mol
• Exact Mass: 602.44
• IUPAC Name: cyclohexyl (2S)-1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-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)C)C(=O)N1CCC[C@H]1C(=O)OC1CCCCC1
• InChI: InChI=1S/C34H58N4O5/c1-22(2)29(21-25(7)32(40)38-20-14-18-28(38)34(42)43-26-15-10-9-11-16-26)36(8)33(41)30(23(3)4)35-31(39)27-17-12-13-19-37(27)24(5)6/h21-24,26-30H,9-20H2,1-8H3,(H,35,39)/t27-,28+,29-,30+/m1/s1
• InChIKey: YOLPLTPHSRUFPT-ATIZSFMBSA-N
• XLogP: 4.69
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.86
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of cyclohexyl (2S)-1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate (CID 91372089) is cyclohexyl (2S)-1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate.

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

The canonical SMILES for cyclohexyl (2S)-1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-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)C)C(=O)N1CCC[C@H]1C(=O)OC1CCCCC1.

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

The InChIKey is YOLPLTPHSRUFPT-ATIZSFMBSA-N. The full InChI is InChI=1S/C34H58N4O5/c1-22(2)29(21-25(7)32(40)38-20-14-18-28(38)34(42)43-26-15-10-9-11-16-26)36(8)33(41)30(23(3)4)35-31(39)27-17-12-13-19-37(27)24(5)6/h21-24,26-30H,9-20H2,1-8H3,(H,35,39)/t27-,28+,29-,30+/m1/s1.

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

cyclohexyl (2S)-1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate has a molecular weight of 602.86 g/mol, XLogP of 4.69, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl (2S)-1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 91372089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).