(1R)-1-[[(2S)-1-[2-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-octylcyclopropane-1-carboxylic acid

C30H50N4O7 — CID 70322046

About (1R)-1-[[(2S)-1-[2-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-octylcyclopropane-1-carboxylic acid

(1R)-1-[[(2S)-1-[2-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-octylcyclopropane-1-carboxylic acid (PubChem CID 70322046) has the molecular formula C30H50N4O7 and a molecular weight of 578.75 g/mol. Its IUPAC name is (1R)-1-[[(2S)-1-[2-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-octylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R)-1-[[(2S)-1-[2-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-octylcyclopropane-1-carboxylic acid
• PubChem CID: 70322046
• Molecular Formula: C30H50N4O7
• Molecular Weight: 578.75 g/mol
• Exact Mass: 578.37
• IUPAC Name: (1R)-1-[[(2S)-1-[2-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-octylcyclopropane-1-carboxylic acid
• SMILES: CCCCCCCCC1C[C@]1(NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)O[C@H](CN1CCCC1=O)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C30H50N4O7/c1-5-6-7-8-9-10-13-21-18-30(21,27(38)39)32-26(37)22-14-11-17-34(22)25(36)19-31-28(40)41-23(29(2,3)4)20-33-16-12-15-24(33)35/h21-23H,5-20H2,1-4H3,(H,31,40)(H,32,37)(H,38,39)/t21?,22-,23+,30+/m0/s1
• InChIKey: OOWNYWCNSPYVQM-HBGBDTIESA-N
• XLogP: 3.45
• TPSA: 145.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.75
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[[(2S)-1-[2-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-octylcyclopropane-1-carboxylic acid?

The IUPAC name of (1R)-1-[[(2S)-1-[2-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-octylcyclopropane-1-carboxylic acid (CID 70322046) is (1R)-1-[[(2S)-1-[2-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-octylcyclopropane-1-carboxylic acid.

What is the SMILES notation for (1R)-1-[[(2S)-1-[2-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-octylcyclopropane-1-carboxylic acid?

The canonical SMILES for (1R)-1-[[(2S)-1-[2-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-octylcyclopropane-1-carboxylic acid is CCCCCCCCC1C[C@]1(NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)O[C@H](CN1CCCC1=O)C(C)(C)C)C(=O)O.

What is the InChIKey of (1R)-1-[[(2S)-1-[2-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-octylcyclopropane-1-carboxylic acid?

The InChIKey is OOWNYWCNSPYVQM-HBGBDTIESA-N. The full InChI is InChI=1S/C30H50N4O7/c1-5-6-7-8-9-10-13-21-18-30(21,27(38)39)32-26(37)22-14-11-17-34(22)25(36)19-31-28(40)41-23(29(2,3)4)20-33-16-12-15-24(33)35/h21-23H,5-20H2,1-4H3,(H,31,40)(H,32,37)(H,38,39)/t21?,22-,23+,30+/m0/s1.

What are the key properties of (1R)-1-[[(2S)-1-[2-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-octylcyclopropane-1-carboxylic acid?

(1R)-1-[[(2S)-1-[2-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-octylcyclopropane-1-carboxylic acid has a molecular weight of 578.75 g/mol, XLogP of 3.45, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[[(2S)-1-[2-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-octylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 70322046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).