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

C37H58N6O8 — CID 118074873

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

(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-(2-cyclobutylpropan-2-yl)-1-[2-[[(1S)-1-cyclohexyl-2-(4-oxa-7-azaspiro[2.5]octan-7-yl)-2-oxoethyl]carbamoylamino]acetyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 118074873) has the molecular formula C37H58N6O8 and a molecular weight of 714.90 g/mol. Its IUPAC name is (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-(2-cyclobutylpropan-2-yl)-1-[2-[[(1S)-1-cyclohexyl-2-(4-oxa-7-azaspiro[2.5]octan-7-yl)-2-oxoethyl]carbamoylamino]acetyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-(2-cyclobutylpropan-2-yl)-1-[2-[[(1S)-1-cyclohexyl-2-(4-oxa-7-azaspiro[2.5]octan-7-yl)-2-oxoethyl]carbamoylamino]acetyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 118074873
• Molecular Formula: C37H58N6O8
• Molecular Weight: 714.90 g/mol
• Exact Mass: 714.43
• IUPAC Name: (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-(2-cyclobutylpropan-2-yl)-1-[2-[[(1S)-1-cyclohexyl-2-(4-oxa-7-azaspiro[2.5]octan-7-yl)-2-oxoethyl]carbamoylamino]acetyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: CC(C)(C1CCC1)C1(O)C[C@@H](C(=O)NC(CC2CCC2)C(=O)C(N)=O)N(C(=O)CNC(=O)N[C@H](C(=O)N2CCOC3(CC3)C2)C2CCCCC2)C1
• InChI: InChI=1S/C37H58N6O8/c1-35(2,25-12-7-13-25)37(50)19-27(32(47)40-26(30(45)31(38)46)18-23-8-6-9-23)43(22-37)28(44)20-39-34(49)41-29(24-10-4-3-5-11-24)33(48)42-16-17-51-36(21-42)14-15-36/h23-27,29,50H,3-22H2,1-2H3,(H2,38,46)(H,40,47)(H2,39,41,49)/t26?,27-,29-,37?/m0/s1
• InChIKey: DVHIOWZDIXIACT-CXYUCLRMSA-N
• XLogP: 1.51
• TPSA: 200.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	714.90
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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-[[(1S)-1-cyclohexyl-2-(4-oxa-7-azaspiro[2.5]octan-7-yl)-2-oxoethyl]carbamoylamino]acetyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-(2-cyclobutylpropan-2-yl)-1-[2-[[(1S)-1-cyclohexyl-2-(4-oxa-7-azaspiro[2.5]octan-7-yl)-2-oxoethyl]carbamoylamino]acetyl]-4-hydroxypyrrolidine-2-carboxamide (CID 118074873) is (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-(2-cyclobutylpropan-2-yl)-1-[2-[[(1S)-1-cyclohexyl-2-(4-oxa-7-azaspiro[2.5]octan-7-yl)-2-oxoethyl]carbamoylamino]acetyl]-4-hydroxypyrrolidine-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-[[(1S)-1-cyclohexyl-2-(4-oxa-7-azaspiro[2.5]octan-7-yl)-2-oxoethyl]carbamoylamino]acetyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-(2-cyclobutylpropan-2-yl)-1-[2-[[(1S)-1-cyclohexyl-2-(4-oxa-7-azaspiro[2.5]octan-7-yl)-2-oxoethyl]carbamoylamino]acetyl]-4-hydroxypyrrolidine-2-carboxamide is CC(C)(C1CCC1)C1(O)C[C@@H](C(=O)NC(CC2CCC2)C(=O)C(N)=O)N(C(=O)CNC(=O)N[C@H](C(=O)N2CCOC3(CC3)C2)C2CCCCC2)C1.

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

The InChIKey is DVHIOWZDIXIACT-CXYUCLRMSA-N. The full InChI is InChI=1S/C37H58N6O8/c1-35(2,25-12-7-13-25)37(50)19-27(32(47)40-26(30(45)31(38)46)18-23-8-6-9-23)43(22-37)28(44)20-39-34(49)41-29(24-10-4-3-5-11-24)33(48)42-16-17-51-36(21-42)14-15-36/h23-27,29,50H,3-22H2,1-2H3,(H2,38,46)(H,40,47)(H2,39,41,49)/t26?,27-,29-,37?/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-[[(1S)-1-cyclohexyl-2-(4-oxa-7-azaspiro[2.5]octan-7-yl)-2-oxoethyl]carbamoylamino]acetyl]-4-hydroxypyrrolidine-2-carboxamide?

(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-(2-cyclobutylpropan-2-yl)-1-[2-[[(1S)-1-cyclohexyl-2-(4-oxa-7-azaspiro[2.5]octan-7-yl)-2-oxoethyl]carbamoylamino]acetyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 714.90 g/mol, XLogP of 1.51, 13 rotatable bonds, 5 hydrogen bond donors, and 8 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-[[(1S)-1-cyclohexyl-2-(4-oxa-7-azaspiro[2.5]octan-7-yl)-2-oxoethyl]carbamoylamino]acetyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 118074873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).