N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-3-(2-iodopropan-2-yl)pyrrolidine-2-carboxamide

C35H60IN5O7S — CID 70317816

About N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-3-(2-iodopropan-2-yl)pyrrolidine-2-carboxamide

N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-3-(2-iodopropan-2-yl)pyrrolidine-2-carboxamide (PubChem CID 70317816) has the molecular formula C35H60IN5O7S and a molecular weight of 821.86 g/mol. Its IUPAC name is N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-3-(2-iodopropan-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-3-(2-iodopropan-2-yl)pyrrolidine-2-carboxamide
• PubChem CID: 70317816
• Molecular Formula: C35H60IN5O7S
• Molecular Weight: 821.86 g/mol
• Exact Mass: 821.33
• IUPAC Name: N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-3-(2-iodopropan-2-yl)pyrrolidine-2-carboxamide
• SMILES: CC(C)CCS(=O)(=O)CC1(NC(=O)N[C@H](C(=O)N2CCC(C(C)(C)I)C2C(=O)NC(CC2CCC2)C(=O)C(N)=O)C(C)(C)C)CCCCC1
• InChI: InChI=1S/C35H60IN5O7S/c1-22(2)15-19-49(47,48)21-35(16-9-8-10-17-35)40-32(46)39-28(33(3,4)5)31(45)41-18-14-24(34(6,7)36)26(41)30(44)38-25(27(42)29(37)43)20-23-12-11-13-23/h22-26,28H,8-21H2,1-7H3,(H2,37,43)(H,38,44)(H2,39,40,46)/t24?,25?,26?,28-/m1/s1
• InChIKey: ZMCZPGRORLZFAP-WFQGRYOISA-N
• XLogP: 4.02
• TPSA: 184.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	821.86
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-3-(2-iodopropan-2-yl)pyrrolidine-2-carboxamide?

The IUPAC name of N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-3-(2-iodopropan-2-yl)pyrrolidine-2-carboxamide (CID 70317816) is N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-3-(2-iodopropan-2-yl)pyrrolidine-2-carboxamide.

What is the SMILES notation for N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-3-(2-iodopropan-2-yl)pyrrolidine-2-carboxamide?

The canonical SMILES for N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-3-(2-iodopropan-2-yl)pyrrolidine-2-carboxamide is CC(C)CCS(=O)(=O)CC1(NC(=O)N[C@H](C(=O)N2CCC(C(C)(C)I)C2C(=O)NC(CC2CCC2)C(=O)C(N)=O)C(C)(C)C)CCCCC1.

What is the InChIKey of N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-3-(2-iodopropan-2-yl)pyrrolidine-2-carboxamide?

The InChIKey is ZMCZPGRORLZFAP-WFQGRYOISA-N. The full InChI is InChI=1S/C35H60IN5O7S/c1-22(2)15-19-49(47,48)21-35(16-9-8-10-17-35)40-32(46)39-28(33(3,4)5)31(45)41-18-14-24(34(6,7)36)26(41)30(44)38-25(27(42)29(37)43)20-23-12-11-13-23/h22-26,28H,8-21H2,1-7H3,(H2,37,43)(H,38,44)(H2,39,40,46)/t24?,25?,26?,28-/m1/s1.

What are the key properties of N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-3-(2-iodopropan-2-yl)pyrrolidine-2-carboxamide?

N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-3-(2-iodopropan-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 821.86 g/mol, XLogP of 4.02, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-3-(2-iodopropan-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 70317816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).