(1R)-1-[[1-[3,3-dimethyl-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

C25H37N3O7 — CID 70282084

About (1R)-1-[[1-[3,3-dimethyl-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

(1R)-1-[[1-[3,3-dimethyl-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (PubChem CID 70282084) has the molecular formula C25H37N3O7 and a molecular weight of 491.59 g/mol. Its IUPAC name is (1R)-1-[[1-[3,3-dimethyl-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R)-1-[[1-[3,3-dimethyl-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• PubChem CID: 70282084
• Molecular Formula: C25H37N3O7
• Molecular Weight: 491.59 g/mol
• Exact Mass: 491.26
• IUPAC Name: (1R)-1-[[1-[3,3-dimethyl-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• SMILES: C=CC1C[C@]1(NC(=O)C1CCCN1C(=O)C(NC(=O)OC1C[C@H]2CC[C@@H](C1)O2)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C25H37N3O7/c1-5-14-13-25(14,22(31)32)27-20(29)18-7-6-10-28(18)21(30)19(24(2,3)4)26-23(33)35-17-11-15-8-9-16(12-17)34-15/h5,14-19H,1,6-13H2,2-4H3,(H,26,33)(H,27,29)(H,31,32)/t14?,15-,16+,17?,18?,19?,25-/m1/s1
• InChIKey: GLSGKBRDRMQBMU-OOFAJWJOSA-N
• XLogP: 1.97
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.59
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[[1-[3,3-dimethyl-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The IUPAC name of (1R)-1-[[1-[3,3-dimethyl-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (CID 70282084) is (1R)-1-[[1-[3,3-dimethyl-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

What is the SMILES notation for (1R)-1-[[1-[3,3-dimethyl-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The canonical SMILES for (1R)-1-[[1-[3,3-dimethyl-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is C=CC1C[C@]1(NC(=O)C1CCCN1C(=O)C(NC(=O)OC1C[C@H]2CC[C@@H](C1)O2)C(C)(C)C)C(=O)O.

What is the InChIKey of (1R)-1-[[1-[3,3-dimethyl-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The InChIKey is GLSGKBRDRMQBMU-OOFAJWJOSA-N. The full InChI is InChI=1S/C25H37N3O7/c1-5-14-13-25(14,22(31)32)27-20(29)18-7-6-10-28(18)21(30)19(24(2,3)4)26-23(33)35-17-11-15-8-9-16(12-17)34-15/h5,14-19H,1,6-13H2,2-4H3,(H,26,33)(H,27,29)(H,31,32)/t14?,15-,16+,17?,18?,19?,25-/m1/s1.

What are the key properties of (1R)-1-[[1-[3,3-dimethyl-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

(1R)-1-[[1-[3,3-dimethyl-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid has a molecular weight of 491.59 g/mol, XLogP of 1.97, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[[1-[3,3-dimethyl-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 70282084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).