(5R,8S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl-(4-methylpiperazin-1-yl)sulfonylamino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide

C40H70N8O7S — CID 59024844

About (5R,8S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl-(4-methylpiperazin-1-yl)sulfonylamino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide

(5R,8S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl-(4-methylpiperazin-1-yl)sulfonylamino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (PubChem CID 59024844) has the molecular formula C40H70N8O7S and a molecular weight of 807.12 g/mol. Its IUPAC name is (5R,8S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl-(4-methylpiperazin-1-yl)sulfonylamino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide.

Molecular Properties

• Compound Name: (5R,8S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl-(4-methylpiperazin-1-yl)sulfonylamino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
• PubChem CID: 59024844
• Molecular Formula: C40H70N8O7S
• Molecular Weight: 807.12 g/mol
• Exact Mass: 806.51
• IUPAC Name: (5R,8S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl-(4-methylpiperazin-1-yl)sulfonylamino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
• SMILES: CCCC(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(=O)(=O)N1CCN(C)CC1)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C40H70N8O7S/c1-12-14-27(30(49)33(51)41-26-15-16-26)42-32(50)28-23-40(38(8,9)39(40)17-13-18-39)25-48(28)34(52)31(37(5,6)7)44-35(53)43-29(36(2,3)4)24-46(11)56(54,55)47-21-19-45(10)20-22-47/h26-29,31H,12-25H2,1-11H3,(H,41,51)(H,42,50)(H2,43,44,53)/t27?,28-,29+,31+,40+/m0/s1
• InChIKey: SJPZLDIZKZNINH-NNFRJSRTSA-N
• XLogP: 2.47
• TPSA: 180.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	807.12
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,8S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl-(4-methylpiperazin-1-yl)sulfonylamino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

The IUPAC name of (5R,8S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl-(4-methylpiperazin-1-yl)sulfonylamino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (CID 59024844) is (5R,8S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl-(4-methylpiperazin-1-yl)sulfonylamino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide.

What is the SMILES notation for (5R,8S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl-(4-methylpiperazin-1-yl)sulfonylamino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

The canonical SMILES for (5R,8S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl-(4-methylpiperazin-1-yl)sulfonylamino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide is CCCC(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(=O)(=O)N1CCN(C)CC1)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)C(=O)NC1CC1.

What is the InChIKey of (5R,8S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl-(4-methylpiperazin-1-yl)sulfonylamino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

The InChIKey is SJPZLDIZKZNINH-NNFRJSRTSA-N. The full InChI is InChI=1S/C40H70N8O7S/c1-12-14-27(30(49)33(51)41-26-15-16-26)42-32(50)28-23-40(38(8,9)39(40)17-13-18-39)25-48(28)34(52)31(37(5,6)7)44-35(53)43-29(36(2,3)4)24-46(11)56(54,55)47-21-19-45(10)20-22-47/h26-29,31H,12-25H2,1-11H3,(H,41,51)(H,42,50)(H2,43,44,53)/t27?,28-,29+,31+,40+/m0/s1.

What are the key properties of (5R,8S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl-(4-methylpiperazin-1-yl)sulfonylamino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

(5R,8S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl-(4-methylpiperazin-1-yl)sulfonylamino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide has a molecular weight of 807.12 g/mol, XLogP of 2.47, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,8S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl-(4-methylpiperazin-1-yl)sulfonylamino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide is sourced from PubChem (CID 59024844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).