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

C28H31N5O6S2 — CID 166627589

About (5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-16-(5-cyanothiophen-2-yl)-N,N-dimethyl-7,11-dioxo-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]-16-(5-cyanothiophen-2-yl)-N,N-dimethyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide (PubChem CID 166627589) has the molecular formula C28H31N5O6S2 and a molecular weight of 597.72 g/mol. Its IUPAC name is (5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-16-(5-cyanothiophen-2-yl)-N,N-dimethyl-7,11-dioxo-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]-16-(5-cyanothiophen-2-yl)-N,N-dimethyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide
• PubChem CID: 166627589
• Molecular Formula: C28H31N5O6S2
• Molecular Weight: 597.72 g/mol
• Exact Mass: 597.17
• IUPAC Name: (5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-16-(5-cyanothiophen-2-yl)-N,N-dimethyl-7,11-dioxo-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(-c3ccc(C#N)s3)c2CSC[C@H](C(=O)N(C)C)NC1=O
• InChI: InChI=1S/C28H31N5O6S2/c1-16(34)33-11-5-8-23(33)26(36)30-21-13-39-28(38)19-7-4-6-18(24-10-9-17(12-29)41-24)20(19)14-40-15-22(31-25(21)35)27(37)32(2)3/h4,6-7,9-10,21-23H,5,8,11,13-15H2,1-3H3,(H,30,36)(H,31,35)/t21-,22-,23+/m1/s1
• InChIKey: RPKQCRNTSPMMMI-ZLNRFVROSA-N
• XLogP: 1.76
• TPSA: 148.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.72
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-16-(5-cyanothiophen-2-yl)-N,N-dimethyl-7,11-dioxo-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]-16-(5-cyanothiophen-2-yl)-N,N-dimethyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide (CID 166627589) is (5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-16-(5-cyanothiophen-2-yl)-N,N-dimethyl-7,11-dioxo-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]-16-(5-cyanothiophen-2-yl)-N,N-dimethyl-7,11-dioxo-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]-16-(5-cyanothiophen-2-yl)-N,N-dimethyl-7,11-dioxo-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(-c3ccc(C#N)s3)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-(5-cyanothiophen-2-yl)-N,N-dimethyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide?

The InChIKey is RPKQCRNTSPMMMI-ZLNRFVROSA-N. The full InChI is InChI=1S/C28H31N5O6S2/c1-16(34)33-11-5-8-23(33)26(36)30-21-13-39-28(38)19-7-4-6-18(24-10-9-17(12-29)41-24)20(19)14-40-15-22(31-25(21)35)27(37)32(2)3/h4,6-7,9-10,21-23H,5,8,11,13-15H2,1-3H3,(H,30,36)(H,31,35)/t21-,22-,23+/m1/s1.

What are the key properties of (5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-16-(5-cyanothiophen-2-yl)-N,N-dimethyl-7,11-dioxo-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]-16-(5-cyanothiophen-2-yl)-N,N-dimethyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide has a molecular weight of 597.72 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-16-(5-cyanothiophen-2-yl)-N,N-dimethyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide is sourced from PubChem (CID 166627589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).