(1R)-1-[[(2S)-1-[2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid

C27H41N3O7 — CID 70320945

About (1R)-1-[[(2S)-1-[2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid

(1R)-1-[[(2S)-1-[2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid (PubChem CID 70320945) has the molecular formula C27H41N3O7 and a molecular weight of 519.64 g/mol. Its IUPAC name is (1R)-1-[[(2S)-1-[2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R)-1-[[(2S)-1-[2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid
• PubChem CID: 70320945
• Molecular Formula: C27H41N3O7
• Molecular Weight: 519.64 g/mol
• Exact Mass: 519.29
• IUPAC Name: (1R)-1-[[(2S)-1-[2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid
• SMILES: CCCCC/C=C\C1C[C@]1(NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)O[C@H](C(=O)C1CC1)C(C)C)C(=O)O
• InChI: InChI=1S/C27H41N3O7/c1-4-5-6-7-8-10-19-15-27(19,25(34)35)29-24(33)20-11-9-14-30(20)21(31)16-28-26(36)37-23(17(2)3)22(32)18-12-13-18/h8,10,17-20,23H,4-7,9,11-16H2,1-3H3,(H,28,36)(H,29,33)(H,34,35)/b10-8-/t19?,20-,23-,27+/m0/s1
• InChIKey: AYFVHPOOILBGLZ-IUQYBUEVSA-N
• XLogP: 2.80
• TPSA: 142.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.64
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	3
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'}

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[[(2S)-1-[2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid?

The IUPAC name of (1R)-1-[[(2S)-1-[2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid (CID 70320945) is (1R)-1-[[(2S)-1-[2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for (1R)-1-[[(2S)-1-[2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for (1R)-1-[[(2S)-1-[2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid is CCCCC/C=C\C1C[C@]1(NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)O[C@H](C(=O)C1CC1)C(C)C)C(=O)O.

What is the InChIKey of (1R)-1-[[(2S)-1-[2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid?

The InChIKey is AYFVHPOOILBGLZ-IUQYBUEVSA-N. The full InChI is InChI=1S/C27H41N3O7/c1-4-5-6-7-8-10-19-15-27(19,25(34)35)29-24(33)20-11-9-14-30(20)21(31)16-28-26(36)37-23(17(2)3)22(32)18-12-13-18/h8,10,17-20,23H,4-7,9,11-16H2,1-3H3,(H,28,36)(H,29,33)(H,34,35)/b10-8-/t19?,20-,23-,27+/m0/s1.

What are the key properties of (1R)-1-[[(2S)-1-[2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid?

(1R)-1-[[(2S)-1-[2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid has a molecular weight of 519.64 g/mol, XLogP of 2.80, 14 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)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 70320945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).