N-[(1S)-2-[[(2S)-1-[(3R)-3-[[1-(1,3-benzothiazol-2-yl)-3-cyclobutyl-1-oxopropan-2-yl]carbamoyl]-4-[(4-iodophenyl)methyl]piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide

C45H55IN8O5S — CID 89298414

About N-[(1S)-2-[[(2S)-1-[(3R)-3-[[1-(1,3-benzothiazol-2-yl)-3-cyclobutyl-1-oxopropan-2-yl]carbamoyl]-4-[(4-iodophenyl)methyl]piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide

N-[(1S)-2-[[(2S)-1-[(3R)-3-[[1-(1,3-benzothiazol-2-yl)-3-cyclobutyl-1-oxopropan-2-yl]carbamoyl]-4-[(4-iodophenyl)methyl]piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide (PubChem CID 89298414) has the molecular formula C45H55IN8O5S and a molecular weight of 946.96 g/mol. Its IUPAC name is N-[(1S)-2-[[(2S)-1-[(3R)-3-[[1-(1,3-benzothiazol-2-yl)-3-cyclobutyl-1-oxopropan-2-yl]carbamoyl]-4-[(4-iodophenyl)methyl]piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-[[(2S)-1-[(3R)-3-[[1-(1,3-benzothiazol-2-yl)-3-cyclobutyl-1-oxopropan-2-yl]carbamoyl]-4-[(4-iodophenyl)methyl]piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide
• PubChem CID: 89298414
• Molecular Formula: C45H55IN8O5S
• Molecular Weight: 946.96 g/mol
• Exact Mass: 946.31
• IUPAC Name: N-[(1S)-2-[[(2S)-1-[(3R)-3-[[1-(1,3-benzothiazol-2-yl)-3-cyclobutyl-1-oxopropan-2-yl]carbamoyl]-4-[(4-iodophenyl)methyl]piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide
• SMILES: CC(C)(C)[C@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(=O)N1CCN(Cc2ccc(I)cc2)[C@@H](C(=O)NC(CC2CCC2)C(=O)c2nc3ccccc3s2)C1
• InChI: InChI=1S/C45H55IN8O5S/c1-45(2,3)39(52-42(58)37(30-12-5-4-6-13-30)51-40(56)34-25-47-20-21-48-34)44(59)54-23-22-53(26-29-16-18-31(46)19-17-29)35(27-54)41(57)49-33(24-28-10-9-11-28)38(55)43-50-32-14-7-8-15-36(32)60-43/h7-8,14-21,25,28,30,33,35,37,39H,4-6,9-13,22-24,26-27H2,1-3H3,(H,49,57)(H,51,56)(H,52,58)/t33?,35-,37+,39-/m1/s1
• InChIKey: XXUQAEXWYTZYFQ-JTYHLEMESA-N
• XLogP: 6.17
• TPSA: 166.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	946.96
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[[(2S)-1-[(3R)-3-[[1-(1,3-benzothiazol-2-yl)-3-cyclobutyl-1-oxopropan-2-yl]carbamoyl]-4-[(4-iodophenyl)methyl]piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide?

The IUPAC name of N-[(1S)-2-[[(2S)-1-[(3R)-3-[[1-(1,3-benzothiazol-2-yl)-3-cyclobutyl-1-oxopropan-2-yl]carbamoyl]-4-[(4-iodophenyl)methyl]piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide (CID 89298414) is N-[(1S)-2-[[(2S)-1-[(3R)-3-[[1-(1,3-benzothiazol-2-yl)-3-cyclobutyl-1-oxopropan-2-yl]carbamoyl]-4-[(4-iodophenyl)methyl]piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[(1S)-2-[[(2S)-1-[(3R)-3-[[1-(1,3-benzothiazol-2-yl)-3-cyclobutyl-1-oxopropan-2-yl]carbamoyl]-4-[(4-iodophenyl)methyl]piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide?

The canonical SMILES for N-[(1S)-2-[[(2S)-1-[(3R)-3-[[1-(1,3-benzothiazol-2-yl)-3-cyclobutyl-1-oxopropan-2-yl]carbamoyl]-4-[(4-iodophenyl)methyl]piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide is CC(C)(C)[C@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(=O)N1CCN(Cc2ccc(I)cc2)[C@@H](C(=O)NC(CC2CCC2)C(=O)c2nc3ccccc3s2)C1.

What is the InChIKey of N-[(1S)-2-[[(2S)-1-[(3R)-3-[[1-(1,3-benzothiazol-2-yl)-3-cyclobutyl-1-oxopropan-2-yl]carbamoyl]-4-[(4-iodophenyl)methyl]piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide?

The InChIKey is XXUQAEXWYTZYFQ-JTYHLEMESA-N. The full InChI is InChI=1S/C45H55IN8O5S/c1-45(2,3)39(52-42(58)37(30-12-5-4-6-13-30)51-40(56)34-25-47-20-21-48-34)44(59)54-23-22-53(26-29-16-18-31(46)19-17-29)35(27-54)41(57)49-33(24-28-10-9-11-28)38(55)43-50-32-14-7-8-15-36(32)60-43/h7-8,14-21,25,28,30,33,35,37,39H,4-6,9-13,22-24,26-27H2,1-3H3,(H,49,57)(H,51,56)(H,52,58)/t33?,35-,37+,39-/m1/s1.

What are the key properties of N-[(1S)-2-[[(2S)-1-[(3R)-3-[[1-(1,3-benzothiazol-2-yl)-3-cyclobutyl-1-oxopropan-2-yl]carbamoyl]-4-[(4-iodophenyl)methyl]piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide?

N-[(1S)-2-[[(2S)-1-[(3R)-3-[[1-(1,3-benzothiazol-2-yl)-3-cyclobutyl-1-oxopropan-2-yl]carbamoyl]-4-[(4-iodophenyl)methyl]piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide has a molecular weight of 946.96 g/mol, XLogP of 6.17, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-[[(2S)-1-[(3R)-3-[[1-(1,3-benzothiazol-2-yl)-3-cyclobutyl-1-oxopropan-2-yl]carbamoyl]-4-[(4-iodophenyl)methyl]piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 89298414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).