N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-1-[3,3-dimethyl-2-[[1-[(4-methyloxan-4-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-3,3-dimethylazetidine-2-carboxamide

C36H61N5O8S — CID 123351294

About N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-1-[3,3-dimethyl-2-[[1-[(4-methyloxan-4-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-3,3-dimethylazetidine-2-carboxamide

N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-1-[3,3-dimethyl-2-[[1-[(4-methyloxan-4-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-3,3-dimethylazetidine-2-carboxamide (PubChem CID 123351294) has the molecular formula C36H61N5O8S and a molecular weight of 723.98 g/mol. Its IUPAC name is N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-1-[3,3-dimethyl-2-[[1-[(4-methyloxan-4-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-3,3-dimethylazetidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-1-[3,3-dimethyl-2-[[1-[(4-methyloxan-4-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-3,3-dimethylazetidine-2-carboxamide
• PubChem CID: 123351294
• Molecular Formula: C36H61N5O8S
• Molecular Weight: 723.98 g/mol
• Exact Mass: 723.42
• IUPAC Name: N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-1-[3,3-dimethyl-2-[[1-[(4-methyloxan-4-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-3,3-dimethylazetidine-2-carboxamide
• SMILES: CCCCC(NC(=O)C1N(C(=O)C(NC(=O)NC2(CS(=O)(=O)C3(C)CCOCC3)CCCCC2)C(C)(C)C)CC1(C)C)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C36H61N5O8S/c1-8-9-13-25(26(42)29(43)37-24-14-15-24)38-30(44)28-34(5,6)22-41(28)31(45)27(33(2,3)4)39-32(46)40-36(16-11-10-12-17-36)23-50(47,48)35(7)18-20-49-21-19-35/h24-25,27-28H,8-23H2,1-7H3,(H,37,43)(H,38,44)(H2,39,40,46)
• InChIKey: ITBZJDPCPJKTQV-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 180.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	723.98
LogP ≤ 5	3.15
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 N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-1-[3,3-dimethyl-2-[[1-[(4-methyloxan-4-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-3,3-dimethylazetidine-2-carboxamide?

The IUPAC name of N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-1-[3,3-dimethyl-2-[[1-[(4-methyloxan-4-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-3,3-dimethylazetidine-2-carboxamide (CID 123351294) is N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-1-[3,3-dimethyl-2-[[1-[(4-methyloxan-4-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-3,3-dimethylazetidine-2-carboxamide.

What is the SMILES notation for N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-1-[3,3-dimethyl-2-[[1-[(4-methyloxan-4-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-3,3-dimethylazetidine-2-carboxamide?

The canonical SMILES for N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-1-[3,3-dimethyl-2-[[1-[(4-methyloxan-4-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-3,3-dimethylazetidine-2-carboxamide is CCCCC(NC(=O)C1N(C(=O)C(NC(=O)NC2(CS(=O)(=O)C3(C)CCOCC3)CCCCC2)C(C)(C)C)CC1(C)C)C(=O)C(=O)NC1CC1.

What is the InChIKey of N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-1-[3,3-dimethyl-2-[[1-[(4-methyloxan-4-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-3,3-dimethylazetidine-2-carboxamide?

The InChIKey is ITBZJDPCPJKTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H61N5O8S/c1-8-9-13-25(26(42)29(43)37-24-14-15-24)38-30(44)28-34(5,6)22-41(28)31(45)27(33(2,3)4)39-32(46)40-36(16-11-10-12-17-36)23-50(47,48)35(7)18-20-49-21-19-35/h24-25,27-28H,8-23H2,1-7H3,(H,37,43)(H,38,44)(H2,39,40,46).

What are the key properties of N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-1-[3,3-dimethyl-2-[[1-[(4-methyloxan-4-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-3,3-dimethylazetidine-2-carboxamide?

N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-1-[3,3-dimethyl-2-[[1-[(4-methyloxan-4-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-3,3-dimethylazetidine-2-carboxamide has a molecular weight of 723.98 g/mol, XLogP of 3.15, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-1-[3,3-dimethyl-2-[[1-[(4-methyloxan-4-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-3,3-dimethylazetidine-2-carboxamide is sourced from PubChem (CID 123351294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).