(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-(2-cyclobutylpropan-2-yl)-1-[2-[[(2S)-3-methyl-1-(4-oxa-7-azaspiro[2.5]octan-7-yl)-1-oxobutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide

C34H54N6O7 — CID 118074940

About (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-(2-cyclobutylpropan-2-yl)-1-[2-[[(2S)-3-methyl-1-(4-oxa-7-azaspiro[2.5]octan-7-yl)-1-oxobutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide

(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-(2-cyclobutylpropan-2-yl)-1-[2-[[(2S)-3-methyl-1-(4-oxa-7-azaspiro[2.5]octan-7-yl)-1-oxobutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide (PubChem CID 118074940) has the molecular formula C34H54N6O7 and a molecular weight of 658.84 g/mol. Its IUPAC name is (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-(2-cyclobutylpropan-2-yl)-1-[2-[[(2S)-3-methyl-1-(4-oxa-7-azaspiro[2.5]octan-7-yl)-1-oxobutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-(2-cyclobutylpropan-2-yl)-1-[2-[[(2S)-3-methyl-1-(4-oxa-7-azaspiro[2.5]octan-7-yl)-1-oxobutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide
• PubChem CID: 118074940
• Molecular Formula: C34H54N6O7
• Molecular Weight: 658.84 g/mol
• Exact Mass: 658.41
• IUPAC Name: (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-(2-cyclobutylpropan-2-yl)-1-[2-[[(2S)-3-methyl-1-(4-oxa-7-azaspiro[2.5]octan-7-yl)-1-oxobutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)[C@H](NC(=O)NCC(=O)N1CC(C(C)(C)C2CCC2)C[C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C(=O)N1CCOC2(CC2)C1
• InChI: InChI=1S/C34H54N6O7/c1-20(2)27(31(45)39-13-14-47-34(19-39)11-12-34)38-32(46)36-17-26(41)40-18-23(33(3,4)22-9-6-10-22)16-25(40)30(44)37-24(28(42)29(35)43)15-21-7-5-8-21/h20-25,27H,5-19H2,1-4H3,(H2,35,43)(H,37,44)(H2,36,38,46)/t23?,24?,25-,27-/m0/s1
• InChIKey: GIAFGLCGRMZVKR-SPSLYSOASA-N
• XLogP: 1.47
• TPSA: 180.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.84
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-(2-cyclobutylpropan-2-yl)-1-[2-[[(2S)-3-methyl-1-(4-oxa-7-azaspiro[2.5]octan-7-yl)-1-oxobutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-(2-cyclobutylpropan-2-yl)-1-[2-[[(2S)-3-methyl-1-(4-oxa-7-azaspiro[2.5]octan-7-yl)-1-oxobutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide (CID 118074940) is (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-(2-cyclobutylpropan-2-yl)-1-[2-[[(2S)-3-methyl-1-(4-oxa-7-azaspiro[2.5]octan-7-yl)-1-oxobutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-(2-cyclobutylpropan-2-yl)-1-[2-[[(2S)-3-methyl-1-(4-oxa-7-azaspiro[2.5]octan-7-yl)-1-oxobutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-(2-cyclobutylpropan-2-yl)-1-[2-[[(2S)-3-methyl-1-(4-oxa-7-azaspiro[2.5]octan-7-yl)-1-oxobutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide is CC(C)[C@H](NC(=O)NCC(=O)N1CC(C(C)(C)C2CCC2)C[C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C(=O)N1CCOC2(CC2)C1.

What is the InChIKey of (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-(2-cyclobutylpropan-2-yl)-1-[2-[[(2S)-3-methyl-1-(4-oxa-7-azaspiro[2.5]octan-7-yl)-1-oxobutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide?

The InChIKey is GIAFGLCGRMZVKR-SPSLYSOASA-N. The full InChI is InChI=1S/C34H54N6O7/c1-20(2)27(31(45)39-13-14-47-34(19-39)11-12-34)38-32(46)36-17-26(41)40-18-23(33(3,4)22-9-6-10-22)16-25(40)30(44)37-24(28(42)29(35)43)15-21-7-5-8-21/h20-25,27H,5-19H2,1-4H3,(H2,35,43)(H,37,44)(H2,36,38,46)/t23?,24?,25-,27-/m0/s1.

What are the key properties of (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-(2-cyclobutylpropan-2-yl)-1-[2-[[(2S)-3-methyl-1-(4-oxa-7-azaspiro[2.5]octan-7-yl)-1-oxobutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide?

(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-(2-cyclobutylpropan-2-yl)-1-[2-[[(2S)-3-methyl-1-(4-oxa-7-azaspiro[2.5]octan-7-yl)-1-oxobutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 658.84 g/mol, XLogP of 1.47, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-(2-cyclobutylpropan-2-yl)-1-[2-[[(2S)-3-methyl-1-(4-oxa-7-azaspiro[2.5]octan-7-yl)-1-oxobutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118074940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).