(5S,8R)-8-[[(2S)-1-benzoylpyrrolidine-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

C28H32N4O6S — CID 166634211

IUPAC(5S,8R)-8-[[(2S)-1-benzoylpyrrolidine-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
SMILESCN(C)C(=O)[C@H]1CSCc2ccccc2C(=O)OC[C@@H](NC(=O)[C@@H]2CCCN2C(=O)c2ccccc2)C(=O)N1
InChIInChI=1S/C28H32N4O6S/c1-31(2)27(36)22-17-39-16-19-11-6-7-12-20(19)28(37)38-15-21(24(33)30-22)29-25(34)23-13-8-14-32(23)26(35)18-9-4-3-5-10-18/h3-7,9-12,21-23H,8,13-17H2,1-2H3,(H,29,34)(H,30,33)/t21-,22-,23+/m1/s1
InChIKeyIRPGAJOGCRQCFT-ZLNRFVROSA-N
MW552.65 g/mol
LogP1.45
Rot. Bonds4

About (5S,8R)-8-[[(2S)-1-benzoylpyrrolidine-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-benzoylpyrrolidine-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 166634211) has the molecular formula C28H32N4O6S and a molecular weight of 552.65 g/mol. Its IUPAC name is (5S,8R)-8-[[(2S)-1-benzoylpyrrolidine-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-benzoylpyrrolidine-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 CID166634211
Molecular FormulaC28H32N4O6S
Molecular Weight552.65 g/mol
Exact Mass552.20
IUPAC Name(5S,8R)-8-[[(2S)-1-benzoylpyrrolidine-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
SMILESCN(C)C(=O)[C@H]1CSCc2ccccc2C(=O)OC[C@@H](NC(=O)[C@@H]2CCCN2C(=O)c2ccccc2)C(=O)N1
InChIInChI=1S/C28H32N4O6S/c1-31(2)27(36)22-17-39-16-19-11-6-7-12-20(19)28(37)38-15-21(24(33)30-22)29-25(34)23-13-8-14-32(23)26(35)18-9-4-3-5-10-18/h3-7,9-12,21-23H,8,13-17H2,1-2H3,(H,29,34)(H,30,33)/t21-,22-,23+/m1/s1
InChIKeyIRPGAJOGCRQCFT-ZLNRFVROSA-N
XLogP1.45
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.65
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (5S,8R)-8-[[(2S)-1-benzoylpyrrolidine-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 with MolForge

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Launch Full Analysis

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Frequently Asked Questions

What is the IUPAC name of (5S,8R)-8-[[(2S)-1-benzoylpyrrolidine-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-benzoylpyrrolidine-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 166634211) is (5S,8R)-8-[[(2S)-1-benzoylpyrrolidine-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-benzoylpyrrolidine-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-benzoylpyrrolidine-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)c2ccccc2)C(=O)N1.
What is the InChIKey of (5S,8R)-8-[[(2S)-1-benzoylpyrrolidine-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 IRPGAJOGCRQCFT-ZLNRFVROSA-N. The full InChI is InChI=1S/C28H32N4O6S/c1-31(2)27(36)22-17-39-16-19-11-6-7-12-20(19)28(37)38-15-21(24(33)30-22)29-25(34)23-13-8-14-32(23)26(35)18-9-4-3-5-10-18/h3-7,9-12,21-23H,8,13-17H2,1-2H3,(H,29,34)(H,30,33)/t21-,22-,23+/m1/s1.
What are the key properties of (5S,8R)-8-[[(2S)-1-benzoylpyrrolidine-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-benzoylpyrrolidine-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 552.65 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R)-8-[[(2S)-1-benzoylpyrrolidine-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 166634211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).