(4R,14S)-14-[[1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid

C28H50N6O7S — CID 70318942

About (4R,14S)-14-[[1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid

(4R,14S)-14-[[1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid (PubChem CID 70318942) has the molecular formula C28H50N6O7S and a molecular weight of 614.81 g/mol. Its IUPAC name is (4R,14S)-14-[[1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid.

Molecular Properties

• Compound Name: (4R,14S)-14-[[1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid
• PubChem CID: 70318942
• Molecular Formula: C28H50N6O7S
• Molecular Weight: 614.81 g/mol
• Exact Mass: 614.35
• IUPAC Name: (4R,14S)-14-[[1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid
• SMILES: CN(C)S(=O)(=O)N(C)CC(NC(=O)N[C@H]1CCCCCCCC2C[C@@]2(C(=O)O)NC(=O)C2CCCN2C1=O)C(C)(C)C
• InChI: InChI=1S/C28H50N6O7S/c1-27(2,3)22(18-33(6)42(40,41)32(4)5)30-26(39)29-20-14-11-9-7-8-10-13-19-17-28(19,25(37)38)31-23(35)21-15-12-16-34(21)24(20)36/h19-22H,7-18H2,1-6H3,(H,31,35)(H,37,38)(H2,29,30,39)/t19?,20-,21?,22?,28+/m0/s1
• InChIKey: NRGDPNMUPGMVMI-PDCKYLNCSA-N
• XLogP: 1.50
• TPSA: 168.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.81
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4R,14S)-14-[[1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid?

The IUPAC name of (4R,14S)-14-[[1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid (CID 70318942) is (4R,14S)-14-[[1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid.

What is the SMILES notation for (4R,14S)-14-[[1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid?

The canonical SMILES for (4R,14S)-14-[[1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid is CN(C)S(=O)(=O)N(C)CC(NC(=O)N[C@H]1CCCCCCCC2C[C@@]2(C(=O)O)NC(=O)C2CCCN2C1=O)C(C)(C)C.

What is the InChIKey of (4R,14S)-14-[[1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid?

The InChIKey is NRGDPNMUPGMVMI-PDCKYLNCSA-N. The full InChI is InChI=1S/C28H50N6O7S/c1-27(2,3)22(18-33(6)42(40,41)32(4)5)30-26(39)29-20-14-11-9-7-8-10-13-19-17-28(19,25(37)38)31-23(35)21-15-12-16-34(21)24(20)36/h19-22H,7-18H2,1-6H3,(H,31,35)(H,37,38)(H2,29,30,39)/t19?,20-,21?,22?,28+/m0/s1.

What are the key properties of (4R,14S)-14-[[1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid?

(4R,14S)-14-[[1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid has a molecular weight of 614.81 g/mol, XLogP of 1.50, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,14S)-14-[[1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid is sourced from PubChem (CID 70318942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).