(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[[(2S)-3-methyl-1-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-4-[2-(1-methylcyclobutyl)propan-2-yl]pyrrolidine-2-carboxamide

C40H67N7O6 — CID 70307274

About (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[[(2S)-3-methyl-1-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-4-[2-(1-methylcyclobutyl)propan-2-yl]pyrrolidine-2-carboxamide

(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[[(2S)-3-methyl-1-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-4-[2-(1-methylcyclobutyl)propan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 70307274) has the molecular formula C40H67N7O6 and a molecular weight of 742.02 g/mol. Its IUPAC name is (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[[(2S)-3-methyl-1-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-4-[2-(1-methylcyclobutyl)propan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[[(2S)-3-methyl-1-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-4-[2-(1-methylcyclobutyl)propan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 70307274
• Molecular Formula: C40H67N7O6
• Molecular Weight: 742.02 g/mol
• Exact Mass: 741.52
• IUPAC Name: (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[[(2S)-3-methyl-1-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-4-[2-(1-methylcyclobutyl)propan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CC(C)[C@H](NC(=O)NC(C(=O)N1CC(C(C)(C)C2(C)CCC2)C[C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C(C)(C)C)C(=O)N1CCN(C)C2(CC2)C1
• InChI: InChI=1S/C40H67N7O6/c1-24(2)29(34(51)46-19-18-45(9)40(23-46)16-17-40)43-36(53)44-31(37(3,4)5)35(52)47-22-26(38(6,7)39(8)14-11-15-39)21-28(47)33(50)42-27(30(48)32(41)49)20-25-12-10-13-25/h24-29,31H,10-23H2,1-9H3,(H2,41,49)(H,42,50)(H2,43,44,53)/t26?,27?,28-,29-,31?/m0/s1
• InChIKey: QODLSKFSSIBZOM-NHOVKQLKSA-N
• XLogP: 3.19
• TPSA: 174.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	742.02
LogP ≤ 5	3.19
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)-1-[3,3-dimethyl-2-[[(2S)-3-methyl-1-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-4-[2-(1-methylcyclobutyl)propan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[[(2S)-3-methyl-1-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-4-[2-(1-methylcyclobutyl)propan-2-yl]pyrrolidine-2-carboxamide (CID 70307274) is (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[[(2S)-3-methyl-1-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-4-[2-(1-methylcyclobutyl)propan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[[(2S)-3-methyl-1-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-4-[2-(1-methylcyclobutyl)propan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[[(2S)-3-methyl-1-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-4-[2-(1-methylcyclobutyl)propan-2-yl]pyrrolidine-2-carboxamide is CC(C)[C@H](NC(=O)NC(C(=O)N1CC(C(C)(C)C2(C)CCC2)C[C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C(C)(C)C)C(=O)N1CCN(C)C2(CC2)C1.

What is the InChIKey of (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[[(2S)-3-methyl-1-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-4-[2-(1-methylcyclobutyl)propan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is QODLSKFSSIBZOM-NHOVKQLKSA-N. The full InChI is InChI=1S/C40H67N7O6/c1-24(2)29(34(51)46-19-18-45(9)40(23-46)16-17-40)43-36(53)44-31(37(3,4)5)35(52)47-22-26(38(6,7)39(8)14-11-15-39)21-28(47)33(50)42-27(30(48)32(41)49)20-25-12-10-13-25/h24-29,31H,10-23H2,1-9H3,(H2,41,49)(H,42,50)(H2,43,44,53)/t26?,27?,28-,29-,31?/m0/s1.

What are the key properties of (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[[(2S)-3-methyl-1-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-4-[2-(1-methylcyclobutyl)propan-2-yl]pyrrolidine-2-carboxamide?

(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[[(2S)-3-methyl-1-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-4-[2-(1-methylcyclobutyl)propan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 742.02 g/mol, XLogP of 3.19, 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)-1-[3,3-dimethyl-2-[[(2S)-3-methyl-1-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-4-[2-(1-methylcyclobutyl)propan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70307274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).