[4-[(2S)-3-[[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-cyclohexyl-3-oxopropyl]triazol-1-yl]methyl 2,2-dimethylpropanoate

C45H65ClN8O8 — CID 123814006

About [4-[(2S)-3-[[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-cyclohexyl-3-oxopropyl]triazol-1-yl]methyl 2,2-dimethylpropanoate

[4-[(2S)-3-[[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-cyclohexyl-3-oxopropyl]triazol-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 123814006) has the molecular formula C45H65ClN8O8 and a molecular weight of 881.52 g/mol. Its IUPAC name is [4-[(2S)-3-[[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-cyclohexyl-3-oxopropyl]triazol-1-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [4-[(2S)-3-[[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-cyclohexyl-3-oxopropyl]triazol-1-yl]methyl 2,2-dimethylpropanoate
• PubChem CID: 123814006
• Molecular Formula: C45H65ClN8O8
• Molecular Weight: 881.52 g/mol
• Exact Mass: 880.46
• IUPAC Name: [4-[(2S)-3-[[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-cyclohexyl-3-oxopropyl]triazol-1-yl]methyl 2,2-dimethylpropanoate
• SMILES: CCC[C@H](NC(=O)[C@@H]1C[C@]2(C=C(c3cccc(Cl)c3)NO2)CN1C(=O)[C@@H](NC(=O)[C@@H](Cc1cn(COC(=O)C(C)(C)C)nn1)C1CCCCC1)C(C)(C)C)C(O)C(=O)NC1CC1
• InChI: InChI=1S/C45H65ClN8O8/c1-8-13-33(36(55)40(58)47-30-18-19-30)48-39(57)35-23-45(22-34(51-62-45)28-16-12-17-29(46)20-28)25-54(35)41(59)37(43(2,3)4)49-38(56)32(27-14-10-9-11-15-27)21-31-24-53(52-50-31)26-61-42(60)44(5,6)7/h12,16-17,20,22,24,27,30,32-33,35-37,51,55H,8-11,13-15,18-19,21,23,25-26H2,1-7H3,(H,47,58)(H,48,57)(H,49,56)/t32-,33-,35-,36?,37+,45+/m0/s1
• InChIKey: QSUIDSXGBALGGT-URSVRVKXSA-N
• XLogP: 4.59
• TPSA: 206.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.52
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-3-[[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-cyclohexyl-3-oxopropyl]triazol-1-yl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [4-[(2S)-3-[[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-cyclohexyl-3-oxopropyl]triazol-1-yl]methyl 2,2-dimethylpropanoate (CID 123814006) is [4-[(2S)-3-[[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-cyclohexyl-3-oxopropyl]triazol-1-yl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [4-[(2S)-3-[[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-cyclohexyl-3-oxopropyl]triazol-1-yl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [4-[(2S)-3-[[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-cyclohexyl-3-oxopropyl]triazol-1-yl]methyl 2,2-dimethylpropanoate is CCC[C@H](NC(=O)[C@@H]1C[C@]2(C=C(c3cccc(Cl)c3)NO2)CN1C(=O)[C@@H](NC(=O)[C@@H](Cc1cn(COC(=O)C(C)(C)C)nn1)C1CCCCC1)C(C)(C)C)C(O)C(=O)NC1CC1.

What is the InChIKey of [4-[(2S)-3-[[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-cyclohexyl-3-oxopropyl]triazol-1-yl]methyl 2,2-dimethylpropanoate?

The InChIKey is QSUIDSXGBALGGT-URSVRVKXSA-N. The full InChI is InChI=1S/C45H65ClN8O8/c1-8-13-33(36(55)40(58)47-30-18-19-30)48-39(57)35-23-45(22-34(51-62-45)28-16-12-17-29(46)20-28)25-54(35)41(59)37(43(2,3)4)49-38(56)32(27-14-10-9-11-15-27)21-31-24-53(52-50-31)26-61-42(60)44(5,6)7/h12,16-17,20,22,24,27,30,32-33,35-37,51,55H,8-11,13-15,18-19,21,23,25-26H2,1-7H3,(H,47,58)(H,48,57)(H,49,56)/t32-,33-,35-,36?,37+,45+/m0/s1.

What are the key properties of [4-[(2S)-3-[[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-cyclohexyl-3-oxopropyl]triazol-1-yl]methyl 2,2-dimethylpropanoate?

[4-[(2S)-3-[[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-cyclohexyl-3-oxopropyl]triazol-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 881.52 g/mol, XLogP of 4.59, 16 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-3-[[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-cyclohexyl-3-oxopropyl]triazol-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 123814006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).