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

C27H29N5O6S2 — CID 166632390

About (5S,8R)-8-[[(2S)-1-(3-cyanothiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]-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-(3-cyanothiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]-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 166632390) has the molecular formula C27H29N5O6S2 and a molecular weight of 583.69 g/mol. Its IUPAC name is (5S,8R)-8-[[(2S)-1-(3-cyanothiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]-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-(3-cyanothiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]-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: 166632390
• Molecular Formula: C27H29N5O6S2
• Molecular Weight: 583.69 g/mol
• Exact Mass: 583.16
• IUPAC Name: (5S,8R)-8-[[(2S)-1-(3-cyanothiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]-N,N-dimethyl-7,11-dioxo-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)c2sccc2C#N)C(=O)N1
• InChI: InChI=1S/C27H29N5O6S2/c1-31(2)25(35)20-15-39-14-17-6-3-4-7-18(17)27(37)38-13-19(23(33)30-20)29-24(34)21-8-5-10-32(21)26(36)22-16(12-28)9-11-40-22/h3-4,6-7,9,11,19-21H,5,8,10,13-15H2,1-2H3,(H,29,34)(H,30,33)/t19-,20-,21+/m1/s1
• InChIKey: DATATLJPHUXZIH-NJYVYQBISA-N
• XLogP: 1.39
• TPSA: 148.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.69
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (5S,8R)-8-[[(2S)-1-(3-cyanothiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]-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-(3-cyanothiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]-N,N-dimethyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide (CID 166632390) is (5S,8R)-8-[[(2S)-1-(3-cyanothiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]-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-(3-cyanothiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]-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-(3-cyanothiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]-N,N-dimethyl-7,11-dioxo-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)c2sccc2C#N)C(=O)N1.

What is the InChIKey of (5S,8R)-8-[[(2S)-1-(3-cyanothiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]-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 DATATLJPHUXZIH-NJYVYQBISA-N. The full InChI is InChI=1S/C27H29N5O6S2/c1-31(2)25(35)20-15-39-14-17-6-3-4-7-18(17)27(37)38-13-19(23(33)30-20)29-24(34)21-8-5-10-32(21)26(36)22-16(12-28)9-11-40-22/h3-4,6-7,9,11,19-21H,5,8,10,13-15H2,1-2H3,(H,29,34)(H,30,33)/t19-,20-,21+/m1/s1.

What are the key properties of (5S,8R)-8-[[(2S)-1-(3-cyanothiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]-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-(3-cyanothiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]-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 583.69 g/mol, XLogP of 1.39, 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-(3-cyanothiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]-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 166632390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).