(Z)-2-[[(2S)-1-[2-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]non-3-enoic acid

C27H45N5O6 — CID 143355881

About (Z)-2-[[(2S)-1-[2-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]non-3-enoic acid

(Z)-2-[[(2S)-1-[2-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]non-3-enoic acid (PubChem CID 143355881) has the molecular formula C27H45N5O6 and a molecular weight of 535.69 g/mol. Its IUPAC name is (Z)-2-[[(2S)-1-[2-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]non-3-enoic acid.

Molecular Properties

• Compound Name: (Z)-2-[[(2S)-1-[2-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]non-3-enoic acid
• PubChem CID: 143355881
• Molecular Formula: C27H45N5O6
• Molecular Weight: 535.69 g/mol
• Exact Mass: 535.34
• IUPAC Name: (Z)-2-[[(2S)-1-[2-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]non-3-enoic acid
• SMILES: CCCCC/C=C\C(NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)N[C@H](CN1CCCC1=O)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C27H45N5O6/c1-5-6-7-8-9-12-19(25(36)37)29-24(35)20-13-10-16-32(20)23(34)17-28-26(38)30-21(27(2,3)4)18-31-15-11-14-22(31)33/h9,12,19-21H,5-8,10-11,13-18H2,1-4H3,(H,29,35)(H,36,37)(H2,28,30,38)/b12-9-/t19?,20-,21+/m0/s1
• InChIKey: CBFAIICUTWGOSZ-QFRASIJFSA-N
• XLogP: 2.02
• TPSA: 148.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.69
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[[(2S)-1-[2-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]non-3-enoic acid?

The IUPAC name of (Z)-2-[[(2S)-1-[2-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]non-3-enoic acid (CID 143355881) is (Z)-2-[[(2S)-1-[2-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]non-3-enoic acid.

What is the SMILES notation for (Z)-2-[[(2S)-1-[2-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]non-3-enoic acid?

The canonical SMILES for (Z)-2-[[(2S)-1-[2-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]non-3-enoic acid is CCCCC/C=C\C(NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)N[C@H](CN1CCCC1=O)C(C)(C)C)C(=O)O.

What is the InChIKey of (Z)-2-[[(2S)-1-[2-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]non-3-enoic acid?

The InChIKey is CBFAIICUTWGOSZ-QFRASIJFSA-N. The full InChI is InChI=1S/C27H45N5O6/c1-5-6-7-8-9-12-19(25(36)37)29-24(35)20-13-10-16-32(20)23(34)17-28-26(38)30-21(27(2,3)4)18-31-15-11-14-22(31)33/h9,12,19-21H,5-8,10-11,13-18H2,1-4H3,(H,29,35)(H,36,37)(H2,28,30,38)/b12-9-/t19?,20-,21+/m0/s1.

What are the key properties of (Z)-2-[[(2S)-1-[2-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]non-3-enoic acid?

(Z)-2-[[(2S)-1-[2-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]non-3-enoic acid has a molecular weight of 535.69 g/mol, XLogP of 2.02, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-[[(2S)-1-[2-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]non-3-enoic acid is sourced from PubChem (CID 143355881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).