1-[3-[(2S)-2-[[(5S,8R)-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-8-yl]carbamoyl]pyrrolidine-1-carbonyl]phenyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid

C33H36N6O9S — CID 166629215

IUPAC1-[3-[(2S)-2-[[(5S,8R)-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-8-yl]carbamoyl]pyrrolidine-1-carbonyl]phenyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
SMILESCN(C)C(=O)[C@H]1CSCc2ccccc2C(=O)OC[C@@H](NC(=O)[C@@H]2CCCN2C(=O)c2cccc(N3N=C(C(=O)O)CCC3=O)c2)C(=O)N1
InChIInChI=1S/C33H36N6O9S/c1-37(2)31(44)25-18-49-17-20-7-3-4-10-22(20)33(47)48-16-24(28(41)35-25)34-29(42)26-11-6-14-38(26)30(43)19-8-5-9-21(15-19)39-27(40)13-12-23(36-39)32(45)46/h3-5,7-10,15,24-26H,6,11-14,16-18H2,1-2H3,(H,34,42)(H,35,41)(H,45,46)/t24-,25-,26+/m1/s1
InChIKeyCXDVYOKDPJHCIL-CYXNTTPDSA-N
MW692.75 g/mol
LogP1.02
Rot. Bonds6

About 1-[3-[(2S)-2-[[(5S,8R)-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-8-yl]carbamoyl]pyrrolidine-1-carbonyl]phenyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid

1-[3-[(2S)-2-[[(5S,8R)-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-8-yl]carbamoyl]pyrrolidine-1-carbonyl]phenyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid (PubChem CID 166629215) has the molecular formula C33H36N6O9S and a molecular weight of 692.75 g/mol. Its IUPAC name is 1-[3-[(2S)-2-[[(5S,8R)-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-8-yl]carbamoyl]pyrrolidine-1-carbonyl]phenyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[(2S)-2-[[(5S,8R)-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-8-yl]carbamoyl]pyrrolidine-1-carbonyl]phenyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
PubChem CID166629215
Molecular FormulaC33H36N6O9S
Molecular Weight692.75 g/mol
Exact Mass692.23
IUPAC Name1-[3-[(2S)-2-[[(5S,8R)-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-8-yl]carbamoyl]pyrrolidine-1-carbonyl]phenyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
SMILESCN(C)C(=O)[C@H]1CSCc2ccccc2C(=O)OC[C@@H](NC(=O)[C@@H]2CCCN2C(=O)c2cccc(N3N=C(C(=O)O)CCC3=O)c2)C(=O)N1
InChIInChI=1S/C33H36N6O9S/c1-37(2)31(44)25-18-49-17-20-7-3-4-10-22(20)33(47)48-16-24(28(41)35-25)34-29(42)26-11-6-14-38(26)30(43)19-8-5-9-21(15-19)39-27(40)13-12-23(36-39)32(45)46/h3-5,7-10,15,24-26H,6,11-14,16-18H2,1-2H3,(H,34,42)(H,35,41)(H,45,46)/t24-,25-,26+/m1/s1
InChIKeyCXDVYOKDPJHCIL-CYXNTTPDSA-N
XLogP1.02
TPSA195.09 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.75
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1-[3-[(2S)-2-[[(5S,8R)-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-8-yl]carbamoyl]pyrrolidine-1-carbonyl]phenyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid with MolForge

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Related Compounds

(5S,8R)-N,N-dimethyl-8-[[(2S)-1-[2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]pyrrolidine-2-carbonyl]amino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide
CID 166627159
methyl (5R,8S)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate
CID 162661213
(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-7,11-dioxo-3-thia-6,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide
CID 166631802
methyl (5R,8R)-14,16-dihydroxy-13-methyl-8-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate
CID 15975948
N,N-dimethyl-1-(3-phenoxybenzoyl)pyrrolidine-2-carboxamide
CID 134033098
1-(3-fluorophenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
CID 54978174
(2S)-N-(5-methyl-1,2-oxazol-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)benzoyl]pyrrolidine-2-carboxamide
CID 110304934
(2S)-N-cyclohexyl-1-(3-pyrrol-1-ylbenzoyl)pyrrolidine-2-carboxamide
CID 110305765
(2S)-N-cyclopropyl-1-(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl)pyrrolidine-2-carboxamide
CID 51727331
(2S)-1-(3-methoxybenzoyl)-N-phenylpyrrolidine-2-carboxamide
CID 28828175
(2R)-1-(3-methoxybenzoyl)-N-phenylpyrrolidine-2-carboxamide
CID 28828173
(2R)-N-(4-fluorophenyl)-1-(3-methylbenzoyl)pyrrolidine-2-carboxamide
CID 92666052

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2S)-2-[[(5S,8R)-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-8-yl]carbamoyl]pyrrolidine-1-carbonyl]phenyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid?
The IUPAC name of 1-[3-[(2S)-2-[[(5S,8R)-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-8-yl]carbamoyl]pyrrolidine-1-carbonyl]phenyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid (CID 166629215) is 1-[3-[(2S)-2-[[(5S,8R)-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-8-yl]carbamoyl]pyrrolidine-1-carbonyl]phenyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid.
What is the SMILES notation for 1-[3-[(2S)-2-[[(5S,8R)-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-8-yl]carbamoyl]pyrrolidine-1-carbonyl]phenyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid?
The canonical SMILES for 1-[3-[(2S)-2-[[(5S,8R)-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-8-yl]carbamoyl]pyrrolidine-1-carbonyl]phenyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid is CN(C)C(=O)[C@H]1CSCc2ccccc2C(=O)OC[C@@H](NC(=O)[C@@H]2CCCN2C(=O)c2cccc(N3N=C(C(=O)O)CCC3=O)c2)C(=O)N1.
What is the InChIKey of 1-[3-[(2S)-2-[[(5S,8R)-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-8-yl]carbamoyl]pyrrolidine-1-carbonyl]phenyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid?
The InChIKey is CXDVYOKDPJHCIL-CYXNTTPDSA-N. The full InChI is InChI=1S/C33H36N6O9S/c1-37(2)31(44)25-18-49-17-20-7-3-4-10-22(20)33(47)48-16-24(28(41)35-25)34-29(42)26-11-6-14-38(26)30(43)19-8-5-9-21(15-19)39-27(40)13-12-23(36-39)32(45)46/h3-5,7-10,15,24-26H,6,11-14,16-18H2,1-2H3,(H,34,42)(H,35,41)(H,45,46)/t24-,25-,26+/m1/s1.
What are the key properties of 1-[3-[(2S)-2-[[(5S,8R)-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-8-yl]carbamoyl]pyrrolidine-1-carbonyl]phenyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid?
1-[3-[(2S)-2-[[(5S,8R)-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-8-yl]carbamoyl]pyrrolidine-1-carbonyl]phenyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid has a molecular weight of 692.75 g/mol, XLogP of 1.02, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2S)-2-[[(5S,8R)-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-8-yl]carbamoyl]pyrrolidine-1-carbonyl]phenyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid is sourced from PubChem (CID 166629215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).