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]-5-methylthiophene-2-carboxylic acid

C28H32N4O8S2 — CID 166626328

IUPAC3-[(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]-5-methylthiophene-2-carboxylic acid
SMILESCc1cc(C(=O)N2CCC[C@H]2C(=O)N[C@@H]2COC(=O)c3ccccc3CSC[C@H](C(=O)N(C)C)NC2=O)c(C(=O)O)s1
InChIInChI=1S/C28H32N4O8S2/c1-15-11-18(22(42-15)27(37)38)25(35)32-10-6-9-21(32)24(34)29-19-12-40-28(39)17-8-5-4-7-16(17)13-41-14-20(30-23(19)33)26(36)31(2)3/h4-5,7-8,11,19-21H,6,9-10,12-14H2,1-3H3,(H,29,34)(H,30,33)(H,37,38)/t19-,20-,21+/m1/s1
InChIKeyTWUXPSJXKNUNMK-NJYVYQBISA-N
MW616.72 g/mol
LogP1.52
Rot. Bonds5

About 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]-5-methylthiophene-2-carboxylic acid

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]-5-methylthiophene-2-carboxylic acid (PubChem CID 166626328) has the molecular formula C28H32N4O8S2 and a molecular weight of 616.72 g/mol. Its IUPAC name is 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]-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(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]-5-methylthiophene-2-carboxylic acid
PubChem CID166626328
Molecular FormulaC28H32N4O8S2
Molecular Weight616.72 g/mol
Exact Mass616.17
IUPAC Name3-[(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]-5-methylthiophene-2-carboxylic acid
SMILESCc1cc(C(=O)N2CCC[C@H]2C(=O)N[C@@H]2COC(=O)c3ccccc3CSC[C@H](C(=O)N(C)C)NC2=O)c(C(=O)O)s1
InChIInChI=1S/C28H32N4O8S2/c1-15-11-18(22(42-15)27(37)38)25(35)32-10-6-9-21(32)24(34)29-19-12-40-28(39)17-8-5-4-7-16(17)13-41-14-20(30-23(19)33)26(36)31(2)3/h4-5,7-8,11,19-21H,6,9-10,12-14H2,1-3H3,(H,29,34)(H,30,33)(H,37,38)/t19-,20-,21+/m1/s1
InChIKeyTWUXPSJXKNUNMK-NJYVYQBISA-N
XLogP1.52
TPSA162.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.72
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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]-5-methylthiophene-2-carboxylic acid with MolForge

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Related Compounds

(5S,8R)-N,N-dimethyl-8-[[(2S)-1-[4-(methylamino)-4-oxidanylidene-butanoyl]pyrrolidin-2-yl]carbonylamino]-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide
CID 162678567
4-[(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]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 166626528
(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
(5S,8R)-8-[[(2S)-1-(3-cyanothiophene-2-carbonyl)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 166632390
5-[(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]thiophene-2-carboxylic acid
CID 166633721
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-[cyclohexyl(methyl)carbamoyl]benzoate
CID 5237584
(5S,8R)-8-[[(2S)-1-[3-(methanesulfonamido)thiophene-2-carbonyl]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 166626021
2-[(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]benzoic acid
CID 166627550
2-[2-[(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]pyrrolidin-1-yl]-2-oxoethyl]sulfanylbenzoic acid
CID 166629187
(5S,8R)-8-[[(2S)-1-[2-(1,3-dioxoisoindol-2-yl)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 166635807
methyl (5S,8R)-8-[[(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate
CID 162652292
(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-16-(5-cyanothiophen-2-yl)-N,N-dimethyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide
CID 166627589

Frequently Asked Questions

What is the IUPAC name of 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]-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 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]-5-methylthiophene-2-carboxylic acid (CID 166626328) is 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]-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 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]-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 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]-5-methylthiophene-2-carboxylic acid is Cc1cc(C(=O)N2CCC[C@H]2C(=O)N[C@@H]2COC(=O)c3ccccc3CSC[C@H](C(=O)N(C)C)NC2=O)c(C(=O)O)s1.
What is the InChIKey of 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]-5-methylthiophene-2-carboxylic acid?
The InChIKey is TWUXPSJXKNUNMK-NJYVYQBISA-N. The full InChI is InChI=1S/C28H32N4O8S2/c1-15-11-18(22(42-15)27(37)38)25(35)32-10-6-9-21(32)24(34)29-19-12-40-28(39)17-8-5-4-7-16(17)13-41-14-20(30-23(19)33)26(36)31(2)3/h4-5,7-8,11,19-21H,6,9-10,12-14H2,1-3H3,(H,29,34)(H,30,33)(H,37,38)/t19-,20-,21+/m1/s1.
What are the key properties of 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]-5-methylthiophene-2-carboxylic acid?
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]-5-methylthiophene-2-carboxylic acid has a molecular weight of 616.72 g/mol, XLogP of 1.52, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 166626328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).