(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-3,7,11-trioxo-10-oxa-3λ4-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide

C23H30N4O7S — CID 166635005

About (5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-3,7,11-trioxo-10-oxa-3λ4-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide

(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-3,7,11-trioxo-10-oxa-3λ4-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide (PubChem CID 166635005) has the molecular formula C23H30N4O7S and a molecular weight of 506.58 g/mol. Its IUPAC name is (5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-3,7,11-trioxo-10-oxa-3λ4-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide.

Molecular Properties

• Compound Name: (5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-3,7,11-trioxo-10-oxa-3λ4-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide
• PubChem CID: 166635005
• Molecular Formula: C23H30N4O7S
• Molecular Weight: 506.58 g/mol
• Exact Mass: 506.18
• IUPAC Name: (5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-3,7,11-trioxo-10-oxa-3λ4-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide
• SMILES: CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1COC(=O)c2ccccc2CS(=O)C[C@H](C(=O)N(C)C)NC1=O
• InChI: InChI=1S/C23H30N4O7S/c1-14(28)27-10-6-9-19(27)21(30)24-17-11-34-23(32)16-8-5-4-7-15(16)12-35(33)13-18(25-20(17)29)22(31)26(2)3/h4-5,7-8,17-19H,6,9-13H2,1-3H3,(H,24,30)(H,25,29)/t17-,18-,19+,35?/m1/s1
• InChIKey: DXNNXGUWLIVFDR-CNWIVWRJSA-N
• XLogP: -0.83
• TPSA: 142.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.58
LogP ≤ 5	-0.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-3,7,11-trioxo-10-oxa-3λ4-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide?

The IUPAC name of (5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-3,7,11-trioxo-10-oxa-3λ4-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide (CID 166635005) is (5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-3,7,11-trioxo-10-oxa-3λ4-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide.

What is the SMILES notation for (5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-3,7,11-trioxo-10-oxa-3λ4-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide?

The canonical SMILES for (5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-3,7,11-trioxo-10-oxa-3λ4-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide is CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1COC(=O)c2ccccc2CS(=O)C[C@H](C(=O)N(C)C)NC1=O.

What is the InChIKey of (5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-3,7,11-trioxo-10-oxa-3λ4-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide?

The InChIKey is DXNNXGUWLIVFDR-CNWIVWRJSA-N. The full InChI is InChI=1S/C23H30N4O7S/c1-14(28)27-10-6-9-19(27)21(30)24-17-11-34-23(32)16-8-5-4-7-15(16)12-35(33)13-18(25-20(17)29)22(31)26(2)3/h4-5,7-8,17-19H,6,9-13H2,1-3H3,(H,24,30)(H,25,29)/t17-,18-,19+,35?/m1/s1.

What are the key properties of (5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-3,7,11-trioxo-10-oxa-3λ4-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide?

(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-3,7,11-trioxo-10-oxa-3λ4-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide has a molecular weight of 506.58 g/mol, XLogP of -0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-3,7,11-trioxo-10-oxa-3λ4-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide is sourced from PubChem (CID 166635005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).