(5S,8R)-N,N-dimethyl-7,11-dioxo-8-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide

C23H27F3N4O6S — CID 166628319

About (5S,8R)-N,N-dimethyl-7,11-dioxo-8-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide

(5S,8R)-N,N-dimethyl-7,11-dioxo-8-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide (PubChem CID 166628319) has the molecular formula C23H27F3N4O6S and a molecular weight of 544.55 g/mol. Its IUPAC name is (5S,8R)-N,N-dimethyl-7,11-dioxo-8-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide.

Molecular Properties

• Compound Name: (5S,8R)-N,N-dimethyl-7,11-dioxo-8-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide
• PubChem CID: 166628319
• Molecular Formula: C23H27F3N4O6S
• Molecular Weight: 544.55 g/mol
• Exact Mass: 544.16
• IUPAC Name: (5S,8R)-N,N-dimethyl-7,11-dioxo-8-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide
• SMILES: CN(C)C(=O)[C@H]1CSCc2ccccc2C(=O)OC[C@@H](NC(=O)[C@@H]2CCCN2C(=O)C(F)(F)F)C(=O)N1
• InChI: InChI=1S/C23H27F3N4O6S/c1-29(2)20(33)16-12-37-11-13-6-3-4-7-14(13)21(34)36-10-15(18(31)28-16)27-19(32)17-8-5-9-30(17)22(35)23(24,25)26/h3-4,6-7,15-17H,5,8-12H2,1-2H3,(H,27,32)(H,28,31)/t15-,16-,17+/m1/s1
• InChIKey: QOLQNVPYFOQTJO-ZACQAIPSSA-N
• XLogP: 0.70
• TPSA: 125.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.55
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5S,8R)-N,N-dimethyl-7,11-dioxo-8-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide?

The IUPAC name of (5S,8R)-N,N-dimethyl-7,11-dioxo-8-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide (CID 166628319) is (5S,8R)-N,N-dimethyl-7,11-dioxo-8-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide.

What is the SMILES notation for (5S,8R)-N,N-dimethyl-7,11-dioxo-8-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide?

The canonical SMILES for (5S,8R)-N,N-dimethyl-7,11-dioxo-8-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide is CN(C)C(=O)[C@H]1CSCc2ccccc2C(=O)OC[C@@H](NC(=O)[C@@H]2CCCN2C(=O)C(F)(F)F)C(=O)N1.

What is the InChIKey of (5S,8R)-N,N-dimethyl-7,11-dioxo-8-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide?

The InChIKey is QOLQNVPYFOQTJO-ZACQAIPSSA-N. The full InChI is InChI=1S/C23H27F3N4O6S/c1-29(2)20(33)16-12-37-11-13-6-3-4-7-14(13)21(34)36-10-15(18(31)28-16)27-19(32)17-8-5-9-30(17)22(35)23(24,25)26/h3-4,6-7,15-17H,5,8-12H2,1-2H3,(H,27,32)(H,28,31)/t15-,16-,17+/m1/s1.

What are the key properties of (5S,8R)-N,N-dimethyl-7,11-dioxo-8-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide?

(5S,8R)-N,N-dimethyl-7,11-dioxo-8-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide has a molecular weight of 544.55 g/mol, XLogP of 0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,8R)-N,N-dimethyl-7,11-dioxo-8-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide is sourced from PubChem (CID 166628319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).