(5S,8R)-8-[[(2S)-1-[2-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]acetyl]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

C30H34N6O7S2 — CID 166629239

About (5S,8R)-8-[[(2S)-1-[2-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]acetyl]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-[2-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]acetyl]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 166629239) has the molecular formula C30H34N6O7S2 and a molecular weight of 654.77 g/mol. Its IUPAC name is (5S,8R)-8-[[(2S)-1-[2-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]acetyl]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-[2-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]acetyl]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: 166629239
• Molecular Formula: C30H34N6O7S2
• Molecular Weight: 654.77 g/mol
• Exact Mass: 654.19
• IUPAC Name: (5S,8R)-8-[[(2S)-1-[2-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]acetyl]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: Cc1cc(=O)[nH]c(SCC(=O)N2CCC[C@H]2C(=O)N[C@@H]2COC(=O)c3ccccc3CSC[C@H](C(=O)N(C)C)NC2=O)c1C#N
• InChI: InChI=1S/C30H34N6O7S2/c1-17-11-24(37)34-28(20(17)12-31)45-16-25(38)36-10-6-9-23(36)27(40)32-21-13-43-30(42)19-8-5-4-7-18(19)14-44-15-22(33-26(21)39)29(41)35(2)3/h4-5,7-8,11,21-23H,6,9-10,13-16H2,1-3H3,(H,32,40)(H,33,39)(H,34,37)/t21-,22-,23+/m1/s1
• InChIKey: JQJGMUYCIHEJOT-ZLNRFVROSA-N
• XLogP: 0.80
• TPSA: 181.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.77
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (5S,8R)-8-[[(2S)-1-[2-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]acetyl]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-[2-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]acetyl]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 166629239) is (5S,8R)-8-[[(2S)-1-[2-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]acetyl]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-[2-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]acetyl]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-[2-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]acetyl]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 Cc1cc(=O)[nH]c(SCC(=O)N2CCC[C@H]2C(=O)N[C@@H]2COC(=O)c3ccccc3CSC[C@H](C(=O)N(C)C)NC2=O)c1C#N.

What is the InChIKey of (5S,8R)-8-[[(2S)-1-[2-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]acetyl]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 JQJGMUYCIHEJOT-ZLNRFVROSA-N. The full InChI is InChI=1S/C30H34N6O7S2/c1-17-11-24(37)34-28(20(17)12-31)45-16-25(38)36-10-6-9-23(36)27(40)32-21-13-43-30(42)19-8-5-4-7-18(19)14-44-15-22(33-26(21)39)29(41)35(2)3/h4-5,7-8,11,21-23H,6,9-10,13-16H2,1-3H3,(H,32,40)(H,33,39)(H,34,37)/t21-,22-,23+/m1/s1.

What are the key properties of (5S,8R)-8-[[(2S)-1-[2-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]acetyl]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-[2-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]acetyl]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 654.77 g/mol, XLogP of 0.80, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,8R)-8-[[(2S)-1-[2-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]acetyl]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 166629239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).