(4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2R)-2-[[(2S)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-[2-(1-methylcyclobutyl)propan-2-yl]pyrrolidine-2-carboxamide

C40H69N7O6 — CID 70308103

About (4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2R)-2-[[(2S)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-[2-(1-methylcyclobutyl)propan-2-yl]pyrrolidine-2-carboxamide

(4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2R)-2-[[(2S)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-[2-(1-methylcyclobutyl)propan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 70308103) has the molecular formula C40H69N7O6 and a molecular weight of 744.03 g/mol. Its IUPAC name is (4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2R)-2-[[(2S)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-[2-(1-methylcyclobutyl)propan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2R)-2-[[(2S)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-[2-(1-methylcyclobutyl)propan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 70308103
• Molecular Formula: C40H69N7O6
• Molecular Weight: 744.03 g/mol
• Exact Mass: 743.53
• IUPAC Name: (4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2R)-2-[[(2S)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-[2-(1-methylcyclobutyl)propan-2-yl]pyrrolidine-2-carboxamide
• SMILES: C[C@@H]1CN(C(=O)[C@@H](NC(=O)N[C@@H](C(=O)N2C[C@@H](C(C)(C)C3(C)CCC3)CC2C(=O)NC(CC2CCC2)C(=O)C(N)=O)C(C)(C)C)C(C)(C)C)C[C@H](C)N1
• InChI: InChI=1S/C40H69N7O6/c1-23-20-46(21-24(2)42-23)34(51)30(37(3,4)5)44-36(53)45-31(38(6,7)8)35(52)47-22-26(39(9,10)40(11)16-13-17-40)19-28(47)33(50)43-27(29(48)32(41)49)18-25-14-12-15-25/h23-28,30-31,42H,12-22H2,1-11H3,(H2,41,49)(H,43,50)(H2,44,45,53)/t23-,24+,26-,27?,28?,30+,31-/m0/s1
• InChIKey: FIKQSMAPHBFODO-GEZIQWOESA-N
• XLogP: 3.49
• TPSA: 183.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	744.03
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	5
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 (4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2R)-2-[[(2S)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-[2-(1-methylcyclobutyl)propan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2R)-2-[[(2S)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-[2-(1-methylcyclobutyl)propan-2-yl]pyrrolidine-2-carboxamide (CID 70308103) is (4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2R)-2-[[(2S)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-[2-(1-methylcyclobutyl)propan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2R)-2-[[(2S)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-[2-(1-methylcyclobutyl)propan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2R)-2-[[(2S)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-[2-(1-methylcyclobutyl)propan-2-yl]pyrrolidine-2-carboxamide is C[C@@H]1CN(C(=O)[C@@H](NC(=O)N[C@@H](C(=O)N2C[C@@H](C(C)(C)C3(C)CCC3)CC2C(=O)NC(CC2CCC2)C(=O)C(N)=O)C(C)(C)C)C(C)(C)C)C[C@H](C)N1.

What is the InChIKey of (4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2R)-2-[[(2S)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-[2-(1-methylcyclobutyl)propan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is FIKQSMAPHBFODO-GEZIQWOESA-N. The full InChI is InChI=1S/C40H69N7O6/c1-23-20-46(21-24(2)42-23)34(51)30(37(3,4)5)44-36(53)45-31(38(6,7)8)35(52)47-22-26(39(9,10)40(11)16-13-17-40)19-28(47)33(50)43-27(29(48)32(41)49)18-25-14-12-15-25/h23-28,30-31,42H,12-22H2,1-11H3,(H2,41,49)(H,43,50)(H2,44,45,53)/t23-,24+,26-,27?,28?,30+,31-/m0/s1.

What are the key properties of (4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2R)-2-[[(2S)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-[2-(1-methylcyclobutyl)propan-2-yl]pyrrolidine-2-carboxamide?

(4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2R)-2-[[(2S)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-[2-(1-methylcyclobutyl)propan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 744.03 g/mol, XLogP of 3.49, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2R)-2-[[(2S)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-[2-(1-methylcyclobutyl)propan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70308103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).