(1R)-1-[[(2S)-1-[2-[[1-cyclobutyl-2-(1,3-dioxoisoindol-2-yl)ethyl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid

C34H45N5O7 — CID 70321606

About (1R)-1-[[(2S)-1-[2-[[1-cyclobutyl-2-(1,3-dioxoisoindol-2-yl)ethyl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid

(1R)-1-[[(2S)-1-[2-[[1-cyclobutyl-2-(1,3-dioxoisoindol-2-yl)ethyl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid (PubChem CID 70321606) has the molecular formula C34H45N5O7 and a molecular weight of 635.76 g/mol. Its IUPAC name is (1R)-1-[[(2S)-1-[2-[[1-cyclobutyl-2-(1,3-dioxoisoindol-2-yl)ethyl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R)-1-[[(2S)-1-[2-[[1-cyclobutyl-2-(1,3-dioxoisoindol-2-yl)ethyl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid
• PubChem CID: 70321606
• Molecular Formula: C34H45N5O7
• Molecular Weight: 635.76 g/mol
• Exact Mass: 635.33
• IUPAC Name: (1R)-1-[[(2S)-1-[2-[[1-cyclobutyl-2-(1,3-dioxoisoindol-2-yl)ethyl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid
• SMILES: CCCCCC/C=C\C1C[C@]1(NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)NC(CN1C(=O)c2ccccc2C1=O)C1CCC1)C(=O)O
• InChI: InChI=1S/C34H45N5O7/c1-2-3-4-5-6-7-14-23-19-34(23,32(44)45)37-29(41)27-17-11-18-38(27)28(40)20-35-33(46)36-26(22-12-10-13-22)21-39-30(42)24-15-8-9-16-25(24)31(39)43/h7-9,14-16,22-23,26-27H,2-6,10-13,17-21H2,1H3,(H,37,41)(H,44,45)(H2,35,36,46)/b14-7-/t23?,26?,27-,34+/m0/s1
• InChIKey: XYKXCONCNUPEPD-VCRFIUGKSA-N
• XLogP: 3.23
• TPSA: 165.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.76
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[[(2S)-1-[2-[[1-cyclobutyl-2-(1,3-dioxoisoindol-2-yl)ethyl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid?

The IUPAC name of (1R)-1-[[(2S)-1-[2-[[1-cyclobutyl-2-(1,3-dioxoisoindol-2-yl)ethyl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid (CID 70321606) is (1R)-1-[[(2S)-1-[2-[[1-cyclobutyl-2-(1,3-dioxoisoindol-2-yl)ethyl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for (1R)-1-[[(2S)-1-[2-[[1-cyclobutyl-2-(1,3-dioxoisoindol-2-yl)ethyl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for (1R)-1-[[(2S)-1-[2-[[1-cyclobutyl-2-(1,3-dioxoisoindol-2-yl)ethyl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid is CCCCCC/C=C\C1C[C@]1(NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)NC(CN1C(=O)c2ccccc2C1=O)C1CCC1)C(=O)O.

What is the InChIKey of (1R)-1-[[(2S)-1-[2-[[1-cyclobutyl-2-(1,3-dioxoisoindol-2-yl)ethyl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid?

The InChIKey is XYKXCONCNUPEPD-VCRFIUGKSA-N. The full InChI is InChI=1S/C34H45N5O7/c1-2-3-4-5-6-7-14-23-19-34(23,32(44)45)37-29(41)27-17-11-18-38(27)28(40)20-35-33(46)36-26(22-12-10-13-22)21-39-30(42)24-15-8-9-16-25(24)31(39)43/h7-9,14-16,22-23,26-27H,2-6,10-13,17-21H2,1H3,(H,37,41)(H,44,45)(H2,35,36,46)/b14-7-/t23?,26?,27-,34+/m0/s1.

What are the key properties of (1R)-1-[[(2S)-1-[2-[[1-cyclobutyl-2-(1,3-dioxoisoindol-2-yl)ethyl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid?

(1R)-1-[[(2S)-1-[2-[[1-cyclobutyl-2-(1,3-dioxoisoindol-2-yl)ethyl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid has a molecular weight of 635.76 g/mol, XLogP of 3.23, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[[(2S)-1-[2-[[1-cyclobutyl-2-(1,3-dioxoisoindol-2-yl)ethyl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 70321606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).