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

C29H34N4O6S — CID 166635536

About (5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-7,11-dioxo-16-phenyl-10-oxa-3-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-7,11-dioxo-16-phenyl-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide (PubChem CID 166635536) has the molecular formula C29H34N4O6S and a molecular weight of 566.68 g/mol. Its IUPAC name is (5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-7,11-dioxo-16-phenyl-10-oxa-3-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-7,11-dioxo-16-phenyl-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide
• PubChem CID: 166635536
• Molecular Formula: C29H34N4O6S
• Molecular Weight: 566.68 g/mol
• Exact Mass: 566.22
• IUPAC Name: (5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-7,11-dioxo-16-phenyl-10-oxa-3-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)c2cccc(-c3ccccc3)c2CSC[C@H](C(=O)N(C)C)NC1=O
• InChI: InChI=1S/C29H34N4O6S/c1-18(34)33-14-8-13-25(33)27(36)30-23-15-39-29(38)21-12-7-11-20(19-9-5-4-6-10-19)22(21)16-40-17-24(31-26(23)35)28(37)32(2)3/h4-7,9-12,23-25H,8,13-17H2,1-3H3,(H,30,36)(H,31,35)/t23-,24-,25+/m1/s1
• InChIKey: HCZXTZDELJQRFC-SDHSZQHLSA-N
• XLogP: 1.83
• TPSA: 125.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.68
LogP ≤ 5	1.83
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-7,11-dioxo-16-phenyl-10-oxa-3-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-7,11-dioxo-16-phenyl-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide (CID 166635536) is (5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-7,11-dioxo-16-phenyl-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)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-7,11-dioxo-16-phenyl-10-oxa-3-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-7,11-dioxo-16-phenyl-10-oxa-3-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)c2cccc(-c3ccccc3)c2CSC[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-7,11-dioxo-16-phenyl-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide?

The InChIKey is HCZXTZDELJQRFC-SDHSZQHLSA-N. The full InChI is InChI=1S/C29H34N4O6S/c1-18(34)33-14-8-13-25(33)27(36)30-23-15-39-29(38)21-12-7-11-20(19-9-5-4-6-10-19)22(21)16-40-17-24(31-26(23)35)28(37)32(2)3/h4-7,9-12,23-25H,8,13-17H2,1-3H3,(H,30,36)(H,31,35)/t23-,24-,25+/m1/s1.

What are the key properties of (5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-7,11-dioxo-16-phenyl-10-oxa-3-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-7,11-dioxo-16-phenyl-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide has a molecular weight of 566.68 g/mol, XLogP of 1.83, 4 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-7,11-dioxo-16-phenyl-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide is sourced from PubChem (CID 166635536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).