2-[(3S,13R,16S,17R)-3-[[1-(dimethylsulfamoylmethyl)cyclohexyl]carbamoylamino]-2,15-dioxo-17-propan-2-yl-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxo-N-propylacetamide

C35H62N6O7S — CID 143801077

About 2-[(3S,13R,16S,17R)-3-[[1-(dimethylsulfamoylmethyl)cyclohexyl]carbamoylamino]-2,15-dioxo-17-propan-2-yl-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxo-N-propylacetamide

2-[(3S,13R,16S,17R)-3-[[1-(dimethylsulfamoylmethyl)cyclohexyl]carbamoylamino]-2,15-dioxo-17-propan-2-yl-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxo-N-propylacetamide (PubChem CID 143801077) has the molecular formula C35H62N6O7S and a molecular weight of 710.98 g/mol. Its IUPAC name is 2-[(3S,13R,16S,17R)-3-[[1-(dimethylsulfamoylmethyl)cyclohexyl]carbamoylamino]-2,15-dioxo-17-propan-2-yl-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxo-N-propylacetamide.

Molecular Properties

• Compound Name: 2-[(3S,13R,16S,17R)-3-[[1-(dimethylsulfamoylmethyl)cyclohexyl]carbamoylamino]-2,15-dioxo-17-propan-2-yl-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxo-N-propylacetamide
• PubChem CID: 143801077
• Molecular Formula: C35H62N6O7S
• Molecular Weight: 710.98 g/mol
• Exact Mass: 710.44
• IUPAC Name: 2-[(3S,13R,16S,17R)-3-[[1-(dimethylsulfamoylmethyl)cyclohexyl]carbamoylamino]-2,15-dioxo-17-propan-2-yl-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxo-N-propylacetamide
• SMILES: CCCNC(=O)C(=O)[C@H]1CCCCCCCCC[C@H](NC(=O)NC2(CS(=O)(=O)N(C)C)CCCCC2)C(=O)N2CC[C@H](C(C)C)[C@H]2C(=O)N1
• InChI: InChI=1S/C35H62N6O7S/c1-6-22-36-32(44)30(42)27-17-13-10-8-7-9-11-14-18-28(33(45)41-23-19-26(25(2)3)29(41)31(43)37-27)38-34(46)39-35(20-15-12-16-21-35)24-49(47,48)40(4)5/h25-29H,6-24H2,1-5H3,(H,36,44)(H,37,43)(H2,38,39,46)/t26-,27-,28+,29+/m1/s1
• InChIKey: IRAMECGADACPPI-GKQHHHCTSA-N
• XLogP: 3.23
• TPSA: 174.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	710.98
LogP ≤ 5	3.23
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,13R,16S,17R)-3-[[1-(dimethylsulfamoylmethyl)cyclohexyl]carbamoylamino]-2,15-dioxo-17-propan-2-yl-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxo-N-propylacetamide?

The IUPAC name of 2-[(3S,13R,16S,17R)-3-[[1-(dimethylsulfamoylmethyl)cyclohexyl]carbamoylamino]-2,15-dioxo-17-propan-2-yl-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxo-N-propylacetamide (CID 143801077) is 2-[(3S,13R,16S,17R)-3-[[1-(dimethylsulfamoylmethyl)cyclohexyl]carbamoylamino]-2,15-dioxo-17-propan-2-yl-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxo-N-propylacetamide.

What is the SMILES notation for 2-[(3S,13R,16S,17R)-3-[[1-(dimethylsulfamoylmethyl)cyclohexyl]carbamoylamino]-2,15-dioxo-17-propan-2-yl-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxo-N-propylacetamide?

The canonical SMILES for 2-[(3S,13R,16S,17R)-3-[[1-(dimethylsulfamoylmethyl)cyclohexyl]carbamoylamino]-2,15-dioxo-17-propan-2-yl-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxo-N-propylacetamide is CCCNC(=O)C(=O)[C@H]1CCCCCCCCC[C@H](NC(=O)NC2(CS(=O)(=O)N(C)C)CCCCC2)C(=O)N2CC[C@H](C(C)C)[C@H]2C(=O)N1.

What is the InChIKey of 2-[(3S,13R,16S,17R)-3-[[1-(dimethylsulfamoylmethyl)cyclohexyl]carbamoylamino]-2,15-dioxo-17-propan-2-yl-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxo-N-propylacetamide?

The InChIKey is IRAMECGADACPPI-GKQHHHCTSA-N. The full InChI is InChI=1S/C35H62N6O7S/c1-6-22-36-32(44)30(42)27-17-13-10-8-7-9-11-14-18-28(33(45)41-23-19-26(25(2)3)29(41)31(43)37-27)38-34(46)39-35(20-15-12-16-21-35)24-49(47,48)40(4)5/h25-29H,6-24H2,1-5H3,(H,36,44)(H,37,43)(H2,38,39,46)/t26-,27-,28+,29+/m1/s1.

What are the key properties of 2-[(3S,13R,16S,17R)-3-[[1-(dimethylsulfamoylmethyl)cyclohexyl]carbamoylamino]-2,15-dioxo-17-propan-2-yl-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxo-N-propylacetamide?

2-[(3S,13R,16S,17R)-3-[[1-(dimethylsulfamoylmethyl)cyclohexyl]carbamoylamino]-2,15-dioxo-17-propan-2-yl-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxo-N-propylacetamide has a molecular weight of 710.98 g/mol, XLogP of 3.23, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,13R,16S,17R)-3-[[1-(dimethylsulfamoylmethyl)cyclohexyl]carbamoylamino]-2,15-dioxo-17-propan-2-yl-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxo-N-propylacetamide is sourced from PubChem (CID 143801077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).