(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-16-hydroxy-N,N-dimethyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide

C23H30N4O7S — CID 166635055

About (5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-16-hydroxy-N,N-dimethyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide

(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-16-hydroxy-N,N-dimethyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide (PubChem CID 166635055) 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]-16-hydroxy-N,N-dimethyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide.

Molecular Properties

• Compound Name: (5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-16-hydroxy-N,N-dimethyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide
• PubChem CID: 166635055
• Molecular Formula: C23H30N4O7S
• Molecular Weight: 506.58 g/mol
• Exact Mass: 506.18
• IUPAC Name: (5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-16-hydroxy-N,N-dimethyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide
• SMILES: CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1COC(=O)c2cccc(O)c2CSC[C@H](C(=O)N(C)C)NC1=O
• InChI: InChI=1S/C23H30N4O7S/c1-13(28)27-9-5-7-18(27)21(31)24-16-10-34-23(33)14-6-4-8-19(29)15(14)11-35-12-17(25-20(16)30)22(32)26(2)3/h4,6,8,16-18,29H,5,7,9-12H2,1-3H3,(H,24,31)(H,25,30)/t16-,17-,18+/m1/s1
• InChIKey: PWMWUKMSUWOHQZ-KURKYZTESA-N
• XLogP: -0.14
• TPSA: 145.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.58
LogP ≤ 5	-0.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-16-hydroxy-N,N-dimethyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide?

The IUPAC name of (5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-16-hydroxy-N,N-dimethyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide (CID 166635055) is (5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-16-hydroxy-N,N-dimethyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide.

What is the SMILES notation for (5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-16-hydroxy-N,N-dimethyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide?

The canonical SMILES for (5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-16-hydroxy-N,N-dimethyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide is CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1COC(=O)c2cccc(O)c2CSC[C@H](C(=O)N(C)C)NC1=O.

What is the InChIKey of (5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-16-hydroxy-N,N-dimethyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide?

The InChIKey is PWMWUKMSUWOHQZ-KURKYZTESA-N. The full InChI is InChI=1S/C23H30N4O7S/c1-13(28)27-9-5-7-18(27)21(31)24-16-10-34-23(33)14-6-4-8-19(29)15(14)11-35-12-17(25-20(16)30)22(32)26(2)3/h4,6,8,16-18,29H,5,7,9-12H2,1-3H3,(H,24,31)(H,25,30)/t16-,17-,18+/m1/s1.

What are the key properties of (5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-16-hydroxy-N,N-dimethyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide?

(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-16-hydroxy-N,N-dimethyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide has a molecular weight of 506.58 g/mol, XLogP of -0.14, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-16-hydroxy-N,N-dimethyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide is sourced from PubChem (CID 166635055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).