2-[(3R,13R,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide

C31H54N6O7S — CID 11456519

About 2-[(3R,13R,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide

2-[(3R,13R,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide (PubChem CID 11456519) has the molecular formula C31H54N6O7S and a molecular weight of 654.88 g/mol. Its IUPAC name is 2-[(3R,13R,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide.

Molecular Properties

• Compound Name: 2-[(3R,13R,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide
• PubChem CID: 11456519
• Molecular Formula: C31H54N6O7S
• Molecular Weight: 654.88 g/mol
• Exact Mass: 654.38
• IUPAC Name: 2-[(3R,13R,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide
• SMILES: CN(C[C@@H](NC(=O)N[C@@H]1CCCCCCCCC[C@H](C(=O)C(N)=O)NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(C)(C)C)S(C)(=O)=O
• InChI: InChI=1S/C31H54N6O7S/c1-30(2,3)22(18-36(6)45(7,43)44)35-29(42)34-21-16-14-12-10-8-9-11-13-15-20(25(38)26(32)39)33-27(40)24-23-19(31(23,4)5)17-37(24)28(21)41/h19-24H,8-18H2,1-7H3,(H2,32,39)(H,33,40)(H2,34,35,42)/t19-,20+,21+,22+,23-,24-/m0/s1
• InChIKey: MDHZURCODVJKMW-GSZVYYIFSA-N
• XLogP: 1.51
• TPSA: 188.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.88
LogP ≤ 5	1.51
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-[(3R,13R,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide?

The IUPAC name of 2-[(3R,13R,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide (CID 11456519) is 2-[(3R,13R,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide.

What is the SMILES notation for 2-[(3R,13R,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide?

The canonical SMILES for 2-[(3R,13R,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide is CN(C[C@@H](NC(=O)N[C@@H]1CCCCCCCCC[C@H](C(=O)C(N)=O)NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(C)(C)C)S(C)(=O)=O.

What is the InChIKey of 2-[(3R,13R,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide?

The InChIKey is MDHZURCODVJKMW-GSZVYYIFSA-N. The full InChI is InChI=1S/C31H54N6O7S/c1-30(2,3)22(18-36(6)45(7,43)44)35-29(42)34-21-16-14-12-10-8-9-11-13-15-20(25(38)26(32)39)33-27(40)24-23-19(31(23,4)5)17-37(24)28(21)41/h19-24H,8-18H2,1-7H3,(H2,32,39)(H,33,40)(H2,34,35,42)/t19-,20+,21+,22+,23-,24-/m0/s1.

What are the key properties of 2-[(3R,13R,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide?

2-[(3R,13R,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide has a molecular weight of 654.88 g/mol, XLogP of 1.51, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,13R,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide is sourced from PubChem (CID 11456519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).