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

C30H33N5O7S2 — CID 166627008

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

(5S,8R)-N,N-dimethyl-7,11-dioxo-8-[[(2S)-1-[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]pyrrolidine-2-carbonyl]amino]-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide (PubChem CID 166627008) has the molecular formula C30H33N5O7S2 and a molecular weight of 639.76 g/mol. Its IUPAC name is (5S,8R)-N,N-dimethyl-7,11-dioxo-8-[[(2S)-1-[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]pyrrolidine-2-carbonyl]amino]-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide.

Molecular Properties

• Compound Name: (5S,8R)-N,N-dimethyl-7,11-dioxo-8-[[(2S)-1-[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]pyrrolidine-2-carbonyl]amino]-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide
• PubChem CID: 166627008
• Molecular Formula: C30H33N5O7S2
• Molecular Weight: 639.76 g/mol
• Exact Mass: 639.18
• IUPAC Name: (5S,8R)-N,N-dimethyl-7,11-dioxo-8-[[(2S)-1-[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]pyrrolidine-2-carbonyl]amino]-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)Cn2sc3ccccc3c2=O)C(=O)N1
• InChI: InChI=1S/C30H33N5O7S2/c1-33(2)29(40)22-17-43-16-18-8-3-4-9-19(18)30(41)42-15-21(26(37)32-22)31-27(38)23-11-7-13-34(23)25(36)14-35-28(39)20-10-5-6-12-24(20)44-35/h3-6,8-10,12,21-23H,7,11,13-17H2,1-2H3,(H,31,38)(H,32,37)/t21-,22-,23+/m1/s1
• InChIKey: XOGZDQLUXYUUJN-ZLNRFVROSA-N
• XLogP: 1.22
• TPSA: 147.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.76
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (5S,8R)-N,N-dimethyl-7,11-dioxo-8-[[(2S)-1-[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]pyrrolidine-2-carbonyl]amino]-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide?

The IUPAC name of (5S,8R)-N,N-dimethyl-7,11-dioxo-8-[[(2S)-1-[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]pyrrolidine-2-carbonyl]amino]-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide (CID 166627008) is (5S,8R)-N,N-dimethyl-7,11-dioxo-8-[[(2S)-1-[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]pyrrolidine-2-carbonyl]amino]-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)-N,N-dimethyl-7,11-dioxo-8-[[(2S)-1-[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]pyrrolidine-2-carbonyl]amino]-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide?

The canonical SMILES for (5S,8R)-N,N-dimethyl-7,11-dioxo-8-[[(2S)-1-[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]pyrrolidine-2-carbonyl]amino]-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)Cn2sc3ccccc3c2=O)C(=O)N1.

What is the InChIKey of (5S,8R)-N,N-dimethyl-7,11-dioxo-8-[[(2S)-1-[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]pyrrolidine-2-carbonyl]amino]-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide?

The InChIKey is XOGZDQLUXYUUJN-ZLNRFVROSA-N. The full InChI is InChI=1S/C30H33N5O7S2/c1-33(2)29(40)22-17-43-16-18-8-3-4-9-19(18)30(41)42-15-21(26(37)32-22)31-27(38)23-11-7-13-34(23)25(36)14-35-28(39)20-10-5-6-12-24(20)44-35/h3-6,8-10,12,21-23H,7,11,13-17H2,1-2H3,(H,31,38)(H,32,37)/t21-,22-,23+/m1/s1.

What are the key properties of (5S,8R)-N,N-dimethyl-7,11-dioxo-8-[[(2S)-1-[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]pyrrolidine-2-carbonyl]amino]-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide?

(5S,8R)-N,N-dimethyl-7,11-dioxo-8-[[(2S)-1-[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]pyrrolidine-2-carbonyl]amino]-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide has a molecular weight of 639.76 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,8R)-N,N-dimethyl-7,11-dioxo-8-[[(2S)-1-[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]pyrrolidine-2-carbonyl]amino]-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide is sourced from PubChem (CID 166627008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).