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

C22H27N3O7S — CID 162661213

IUPACmethyl (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
SMILESCOC(=O)[C@@H]1CSCc2ccccc2C(=O)OC[C@H](NC(=O)[C@@H]2CCCN2C(C)=O)C(=O)N1
InChIInChI=1S/C22H27N3O7S/c1-13(26)25-9-5-8-18(25)20(28)23-16-10-32-21(29)15-7-4-3-6-14(15)11-33-12-17(22(30)31-2)24-19(16)27/h3-4,6-7,16-18H,5,8-12H2,1-2H3,(H,23,28)(H,24,27)/t16-,17-,18-/m0/s1
InChIKeyOBXXEQQOFONXEZ-BZSNNMDCSA-N
MW477.54 g/mol
LogP0.24
Rot. Bonds3

About 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

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 (PubChem CID 162661213) has the molecular formula C22H27N3O7S and a molecular weight of 477.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID162661213
Molecular FormulaC22H27N3O7S
Molecular Weight477.54 g/mol
Exact Mass477.16
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@H]1CSCc2ccccc2C(=O)OC[C@H](NC(=O)[C@@H]2CCCN2C(C)=O)C(=O)N1
InChIInChI=1S/C22H27N3O7S/c1-13(26)25-9-5-8-18(25)20(28)23-16-10-32-21(29)15-7-4-3-6-14(15)11-33-12-17(22(30)31-2)24-19(16)27/h3-4,6-7,16-18H,5,8-12H2,1-2H3,(H,23,28)(H,24,27)/t16-,17-,18-/m0/s1
InChIKeyOBXXEQQOFONXEZ-BZSNNMDCSA-N
XLogP0.24
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

methyl (5R,8S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate
CID 102446298
(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
(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
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
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
(2S)-1-acetyl-N-cyclopropylpyrrolidine-2-carboxamide
CID 143443492
methyl 1-[(2S)-2,3-dihydro-1H-indole-2-carbonyl]pyrrolidine-2-carboxylate
CID 61163706
methyl 1-(1,3-thiazolidine-4-carbonyl)pyrrolidine-2-carboxylate
CID 60939361
1-acetyl-N-(2-oxopiperidin-3-yl)-4-(1,3-thiazolidine-4-carbonyl)piperazine-2-carboxamide
CID 73148897
(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-2-phenylacetic acid
CID 124682814
1-acetyl-N-(5-oxopyrrolidin-3-yl)pyrrolidine-2-carboxamide
CID 138042778
methyl (2R)-1-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxylate;hydrochloride
CID 67873772

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H]1CSCc2ccccc2C(=O)OC[C@H](NC(=O)[C@@H]2CCCN2C(C)=O)C(=O)N1.
What is the InChIKey of 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?
The InChIKey is OBXXEQQOFONXEZ-BZSNNMDCSA-N. The full InChI is InChI=1S/C22H27N3O7S/c1-13(26)25-9-5-8-18(25)20(28)23-16-10-32-21(29)15-7-4-3-6-14(15)11-33-12-17(22(30)31-2)24-19(16)27/h3-4,6-7,16-18H,5,8-12H2,1-2H3,(H,23,28)(H,24,27)/t16-,17-,18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 477.54 g/mol, XLogP of 0.24, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162661213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).