(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-(2-cyclobutylpropan-2-yl)-1-[2-[[(2S)-3,3-dimethyl-1-[(3S)-3-methylpiperazin-1-yl]-1-oxobutan-2-yl]carbamoylamino]-2-[(2-methylpropan-2-yl)oxy]acetyl]pyrrolidine-2-carboxamide

C38H65N7O7 — CID 118074925

About (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-(2-cyclobutylpropan-2-yl)-1-[2-[[(2S)-3,3-dimethyl-1-[(3S)-3-methylpiperazin-1-yl]-1-oxobutan-2-yl]carbamoylamino]-2-[(2-methylpropan-2-yl)oxy]acetyl]pyrrolidine-2-carboxamide

(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-(2-cyclobutylpropan-2-yl)-1-[2-[[(2S)-3,3-dimethyl-1-[(3S)-3-methylpiperazin-1-yl]-1-oxobutan-2-yl]carbamoylamino]-2-[(2-methylpropan-2-yl)oxy]acetyl]pyrrolidine-2-carboxamide (PubChem CID 118074925) has the molecular formula C38H65N7O7 and a molecular weight of 731.98 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)-3,3-dimethyl-1-[(3S)-3-methylpiperazin-1-yl]-1-oxobutan-2-yl]carbamoylamino]-2-[(2-methylpropan-2-yl)oxy]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)-3,3-dimethyl-1-[(3S)-3-methylpiperazin-1-yl]-1-oxobutan-2-yl]carbamoylamino]-2-[(2-methylpropan-2-yl)oxy]acetyl]pyrrolidine-2-carboxamide
• PubChem CID: 118074925
• Molecular Formula: C38H65N7O7
• Molecular Weight: 731.98 g/mol
• Exact Mass: 731.49
• IUPAC Name: (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-(2-cyclobutylpropan-2-yl)-1-[2-[[(2S)-3,3-dimethyl-1-[(3S)-3-methylpiperazin-1-yl]-1-oxobutan-2-yl]carbamoylamino]-2-[(2-methylpropan-2-yl)oxy]acetyl]pyrrolidine-2-carboxamide
• SMILES: C[C@H]1CN(C(=O)[C@@H](NC(=O)NC(OC(C)(C)C)C(=O)N2CC(C(C)(C)C3CCC3)C[C@H]2C(=O)NC(CC2CCC2)C(=O)C(N)=O)C(C)(C)C)CCN1
• InChI: InChI=1S/C38H65N7O7/c1-22-20-44(17-16-40-22)33(49)29(36(2,3)4)42-35(51)43-32(52-37(5,6)7)34(50)45-21-25(38(8,9)24-14-11-15-24)19-27(45)31(48)41-26(28(46)30(39)47)18-23-12-10-13-23/h22-27,29,32,40H,10-21H2,1-9H3,(H2,39,47)(H,41,48)(H2,42,43,51)/t22-,25?,26?,27-,29+,32?/m0/s1
• InChIKey: DHNDUSOLGNSZJI-BWJGWVNUSA-N
• XLogP: 2.43
• TPSA: 192.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	731.98
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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)-3,3-dimethyl-1-[(3S)-3-methylpiperazin-1-yl]-1-oxobutan-2-yl]carbamoylamino]-2-[(2-methylpropan-2-yl)oxy]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)-3,3-dimethyl-1-[(3S)-3-methylpiperazin-1-yl]-1-oxobutan-2-yl]carbamoylamino]-2-[(2-methylpropan-2-yl)oxy]acetyl]pyrrolidine-2-carboxamide (CID 118074925) is (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-(2-cyclobutylpropan-2-yl)-1-[2-[[(2S)-3,3-dimethyl-1-[(3S)-3-methylpiperazin-1-yl]-1-oxobutan-2-yl]carbamoylamino]-2-[(2-methylpropan-2-yl)oxy]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)-3,3-dimethyl-1-[(3S)-3-methylpiperazin-1-yl]-1-oxobutan-2-yl]carbamoylamino]-2-[(2-methylpropan-2-yl)oxy]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)-3,3-dimethyl-1-[(3S)-3-methylpiperazin-1-yl]-1-oxobutan-2-yl]carbamoylamino]-2-[(2-methylpropan-2-yl)oxy]acetyl]pyrrolidine-2-carboxamide is C[C@H]1CN(C(=O)[C@@H](NC(=O)NC(OC(C)(C)C)C(=O)N2CC(C(C)(C)C3CCC3)C[C@H]2C(=O)NC(CC2CCC2)C(=O)C(N)=O)C(C)(C)C)CCN1.

What is the InChIKey of (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-(2-cyclobutylpropan-2-yl)-1-[2-[[(2S)-3,3-dimethyl-1-[(3S)-3-methylpiperazin-1-yl]-1-oxobutan-2-yl]carbamoylamino]-2-[(2-methylpropan-2-yl)oxy]acetyl]pyrrolidine-2-carboxamide?

The InChIKey is DHNDUSOLGNSZJI-BWJGWVNUSA-N. The full InChI is InChI=1S/C38H65N7O7/c1-22-20-44(17-16-40-22)33(49)29(36(2,3)4)42-35(51)43-32(52-37(5,6)7)34(50)45-21-25(38(8,9)24-14-11-15-24)19-27(45)31(48)41-26(28(46)30(39)47)18-23-12-10-13-23/h22-27,29,32,40H,10-21H2,1-9H3,(H2,39,47)(H,41,48)(H2,42,43,51)/t22-,25?,26?,27-,29+,32?/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)-3,3-dimethyl-1-[(3S)-3-methylpiperazin-1-yl]-1-oxobutan-2-yl]carbamoylamino]-2-[(2-methylpropan-2-yl)oxy]acetyl]pyrrolidine-2-carboxamide?

(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-(2-cyclobutylpropan-2-yl)-1-[2-[[(2S)-3,3-dimethyl-1-[(3S)-3-methylpiperazin-1-yl]-1-oxobutan-2-yl]carbamoylamino]-2-[(2-methylpropan-2-yl)oxy]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 731.98 g/mol, XLogP of 2.43, 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-[[(2S)-3,3-dimethyl-1-[(3S)-3-methylpiperazin-1-yl]-1-oxobutan-2-yl]carbamoylamino]-2-[(2-methylpropan-2-yl)oxy]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118074925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).