2-[(3S,12S,15S,18S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-17,17-dimethyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-propylacetamide

C36H61N5O7S — CID 147127211

About 2-[(3S,12S,15S,18S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-17,17-dimethyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-propylacetamide

2-[(3S,12S,15S,18S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-17,17-dimethyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-propylacetamide (PubChem CID 147127211) has the molecular formula C36H61N5O7S and a molecular weight of 707.98 g/mol. Its IUPAC name is 2-[(3S,12S,15S,18S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-17,17-dimethyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-propylacetamide.

Molecular Properties

• Compound Name: 2-[(3S,12S,15S,18S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-17,17-dimethyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-propylacetamide
• PubChem CID: 147127211
• Molecular Formula: C36H61N5O7S
• Molecular Weight: 707.98 g/mol
• Exact Mass: 707.43
• IUPAC Name: 2-[(3S,12S,15S,18S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-17,17-dimethyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-propylacetamide
• SMILES: CCCNC(=O)C(=O)[C@@H]1CCCCCCCC[C@H](NC(=O)NC2(CS(=O)(=O)C(C)(C)C)CCCCC2)C(=O)N2C[C@H]3C([C@H]2C(=O)N1)C3(C)C
• InChI: InChI=1S/C36H61N5O7S/c1-7-21-37-31(44)29(42)25-17-13-10-8-9-11-14-18-26(32(45)41-22-24-27(35(24,5)6)28(41)30(43)38-25)39-33(46)40-36(19-15-12-16-20-36)23-49(47,48)34(2,3)4/h24-28H,7-23H2,1-6H3,(H,37,44)(H,38,43)(H2,39,40,46)/t24-,25-,26-,27?,28-/m0/s1
• InChIKey: BPNCFSBSPRJVII-QOEMJQGFSA-N
• XLogP: 3.77
• TPSA: 170.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	707.98
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,12S,15S,18S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-17,17-dimethyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-propylacetamide?

The IUPAC name of 2-[(3S,12S,15S,18S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-17,17-dimethyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-propylacetamide (CID 147127211) is 2-[(3S,12S,15S,18S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-17,17-dimethyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-propylacetamide.

What is the SMILES notation for 2-[(3S,12S,15S,18S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-17,17-dimethyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-propylacetamide?

The canonical SMILES for 2-[(3S,12S,15S,18S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-17,17-dimethyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-propylacetamide is CCCNC(=O)C(=O)[C@@H]1CCCCCCCC[C@H](NC(=O)NC2(CS(=O)(=O)C(C)(C)C)CCCCC2)C(=O)N2C[C@H]3C([C@H]2C(=O)N1)C3(C)C.

What is the InChIKey of 2-[(3S,12S,15S,18S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-17,17-dimethyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-propylacetamide?

The InChIKey is BPNCFSBSPRJVII-QOEMJQGFSA-N. The full InChI is InChI=1S/C36H61N5O7S/c1-7-21-37-31(44)29(42)25-17-13-10-8-9-11-14-18-26(32(45)41-22-24-27(35(24,5)6)28(41)30(43)38-25)39-33(46)40-36(19-15-12-16-20-36)23-49(47,48)34(2,3)4/h24-28H,7-23H2,1-6H3,(H,37,44)(H,38,43)(H2,39,40,46)/t24-,25-,26-,27?,28-/m0/s1.

What are the key properties of 2-[(3S,12S,15S,18S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-17,17-dimethyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-propylacetamide?

2-[(3S,12S,15S,18S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-17,17-dimethyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-propylacetamide has a molecular weight of 707.98 g/mol, XLogP of 3.77, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,12S,15S,18S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-17,17-dimethyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-propylacetamide is sourced from PubChem (CID 147127211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).