(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-(2-cyclobutylpropan-2-yl)-1-[2-[[(1S)-1-cyclohexyl-2-oxo-2-piperazin-1-ylethyl]carbamoylamino]-2-[(2-methylpropan-2-yl)oxy]acetyl]pyrrolidine-2-carboxamide

C39H65N7O7 — CID 118074874

About (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-(2-cyclobutylpropan-2-yl)-1-[2-[[(1S)-1-cyclohexyl-2-oxo-2-piperazin-1-ylethyl]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-[[(1S)-1-cyclohexyl-2-oxo-2-piperazin-1-ylethyl]carbamoylamino]-2-[(2-methylpropan-2-yl)oxy]acetyl]pyrrolidine-2-carboxamide (PubChem CID 118074874) has the molecular formula C39H65N7O7 and a molecular weight of 743.99 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-oxo-2-piperazin-1-ylethyl]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-[[(1S)-1-cyclohexyl-2-oxo-2-piperazin-1-ylethyl]carbamoylamino]-2-[(2-methylpropan-2-yl)oxy]acetyl]pyrrolidine-2-carboxamide
• PubChem CID: 118074874
• Molecular Formula: C39H65N7O7
• Molecular Weight: 743.99 g/mol
• Exact Mass: 743.49
• IUPAC Name: (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-(2-cyclobutylpropan-2-yl)-1-[2-[[(1S)-1-cyclohexyl-2-oxo-2-piperazin-1-ylethyl]carbamoylamino]-2-[(2-methylpropan-2-yl)oxy]acetyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)(C)OC(NC(=O)N[C@H](C(=O)N1CCNCC1)C1CCCCC1)C(=O)N1CC(C(C)(C)C2CCC2)C[C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O
• InChI: InChI=1S/C39H65N7O7/c1-38(2,3)53-34(44-37(52)43-30(25-13-7-6-8-14-25)35(50)45-19-17-41-18-20-45)36(51)46-23-27(39(4,5)26-15-10-16-26)22-29(46)33(49)42-28(31(47)32(40)48)21-24-11-9-12-24/h24-30,34,41H,6-23H2,1-5H3,(H2,40,48)(H,42,49)(H2,43,44,52)/t27?,28?,29-,30-,34?/m0/s1
• InChIKey: BWVVFNPEFCAJRY-HRMCVNFSSA-N
• XLogP: 2.58
• TPSA: 192.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	743.99
LogP ≤ 5	2.58
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-[[(1S)-1-cyclohexyl-2-oxo-2-piperazin-1-ylethyl]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-[[(1S)-1-cyclohexyl-2-oxo-2-piperazin-1-ylethyl]carbamoylamino]-2-[(2-methylpropan-2-yl)oxy]acetyl]pyrrolidine-2-carboxamide (CID 118074874) is (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-(2-cyclobutylpropan-2-yl)-1-[2-[[(1S)-1-cyclohexyl-2-oxo-2-piperazin-1-ylethyl]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-[[(1S)-1-cyclohexyl-2-oxo-2-piperazin-1-ylethyl]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-[[(1S)-1-cyclohexyl-2-oxo-2-piperazin-1-ylethyl]carbamoylamino]-2-[(2-methylpropan-2-yl)oxy]acetyl]pyrrolidine-2-carboxamide is CC(C)(C)OC(NC(=O)N[C@H](C(=O)N1CCNCC1)C1CCCCC1)C(=O)N1CC(C(C)(C)C2CCC2)C[C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O.

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-oxo-2-piperazin-1-ylethyl]carbamoylamino]-2-[(2-methylpropan-2-yl)oxy]acetyl]pyrrolidine-2-carboxamide?

The InChIKey is BWVVFNPEFCAJRY-HRMCVNFSSA-N. The full InChI is InChI=1S/C39H65N7O7/c1-38(2,3)53-34(44-37(52)43-30(25-13-7-6-8-14-25)35(50)45-19-17-41-18-20-45)36(51)46-23-27(39(4,5)26-15-10-16-26)22-29(46)33(49)42-28(31(47)32(40)48)21-24-11-9-12-24/h24-30,34,41H,6-23H2,1-5H3,(H2,40,48)(H,42,49)(H2,43,44,52)/t27?,28?,29-,30-,34?/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-oxo-2-piperazin-1-ylethyl]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-[[(1S)-1-cyclohexyl-2-oxo-2-piperazin-1-ylethyl]carbamoylamino]-2-[(2-methylpropan-2-yl)oxy]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 743.99 g/mol, XLogP of 2.58, 14 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-oxo-2-piperazin-1-ylethyl]carbamoylamino]-2-[(2-methylpropan-2-yl)oxy]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118074874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).