[(2Z,4S)-5-[[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-cyclohexyl-2-hydrazinylidene-5-oxopentylidene]azanium

C39H56ClN8O6+ — CID 145466495

About [(2Z,4S)-5-[[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-cyclohexyl-2-hydrazinylidene-5-oxopentylidene]azanium

[(2Z,4S)-5-[[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-cyclohexyl-2-hydrazinylidene-5-oxopentylidene]azanium (PubChem CID 145466495) has the molecular formula C39H56ClN8O6+ and a molecular weight of 768.38 g/mol. Its IUPAC name is [(2Z,4S)-5-[[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-cyclohexyl-2-hydrazinylidene-5-oxopentylidene]azanium.

Molecular Properties

• Compound Name: [(2Z,4S)-5-[[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-cyclohexyl-2-hydrazinylidene-5-oxopentylidene]azanium
• PubChem CID: 145466495
• Molecular Formula: C39H56ClN8O6+
• Molecular Weight: 768.38 g/mol
• Exact Mass: 767.40
• IUPAC Name: [(2Z,4S)-5-[[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-cyclohexyl-2-hydrazinylidene-5-oxopentylidene]azanium
• SMILES: CCC[C@H](NC(=O)[C@@H]1C[C@]2(CC(c3cccc(Cl)c3)=NO2)CN1C(=O)[C@@H](NC(=O)[C@@H](C/C(C=[NH2+])=N/N)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C39H55ClN8O6/c1-5-10-29(32(49)36(52)43-26-15-16-26)44-35(51)31-20-39(19-30(47-54-39)24-13-9-14-25(40)17-24)22-48(31)37(53)33(38(2,3)4)45-34(50)28(18-27(21-41)46-42)23-11-7-6-8-12-23/h9,13-14,17,21,23,26,28-29,31,33,41H,5-8,10-12,15-16,18-20,22,42H2,1-4H3,(H,43,52)(H,44,51)(H,45,50)/p+1/b41-21?,46-27-/t28-,29-,31-,33+,39+/m0/s1
• InChIKey: HWITXXQRRQWXQS-CPFLCISQSA-O
• XLogP: 2.20
• TPSA: 210.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	768.38
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2Z,4S)-5-[[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-cyclohexyl-2-hydrazinylidene-5-oxopentylidene]azanium?

The IUPAC name of [(2Z,4S)-5-[[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-cyclohexyl-2-hydrazinylidene-5-oxopentylidene]azanium (CID 145466495) is [(2Z,4S)-5-[[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-cyclohexyl-2-hydrazinylidene-5-oxopentylidene]azanium.

What is the SMILES notation for [(2Z,4S)-5-[[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-cyclohexyl-2-hydrazinylidene-5-oxopentylidene]azanium?

The canonical SMILES for [(2Z,4S)-5-[[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-cyclohexyl-2-hydrazinylidene-5-oxopentylidene]azanium is CCC[C@H](NC(=O)[C@@H]1C[C@]2(CC(c3cccc(Cl)c3)=NO2)CN1C(=O)[C@@H](NC(=O)[C@@H](C/C(C=[NH2+])=N/N)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1.

What is the InChIKey of [(2Z,4S)-5-[[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-cyclohexyl-2-hydrazinylidene-5-oxopentylidene]azanium?

The InChIKey is HWITXXQRRQWXQS-CPFLCISQSA-O. The full InChI is InChI=1S/C39H55ClN8O6/c1-5-10-29(32(49)36(52)43-26-15-16-26)44-35(51)31-20-39(19-30(47-54-39)24-13-9-14-25(40)17-24)22-48(31)37(53)33(38(2,3)4)45-34(50)28(18-27(21-41)46-42)23-11-7-6-8-12-23/h9,13-14,17,21,23,26,28-29,31,33,41H,5-8,10-12,15-16,18-20,22,42H2,1-4H3,(H,43,52)(H,44,51)(H,45,50)/p+1/b41-21?,46-27-/t28-,29-,31-,33+,39+/m0/s1.

What are the key properties of [(2Z,4S)-5-[[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-cyclohexyl-2-hydrazinylidene-5-oxopentylidene]azanium?

[(2Z,4S)-5-[[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-cyclohexyl-2-hydrazinylidene-5-oxopentylidene]azanium has a molecular weight of 768.38 g/mol, XLogP of 2.20, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2Z,4S)-5-[[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-cyclohexyl-2-hydrazinylidene-5-oxopentylidene]azanium is sourced from PubChem (CID 145466495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).